Mrv0541 02231216492D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03255

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
94.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6696804943333332

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
94.1112

> <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

> <DRUGBANK_ID>
DB03255

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Phenol

> <SYNONYMS>
Benzenol; Carbolic acid; Hydroxybenzene; Monohydroxybenzene; Phenic Acid; Phenyl alcohol; Phenyl hydroxide; Phenylic Acid

> <BRANDS>
CARE ONE SORE THROAT; CEPASTAT EXTRA STRENGTH; CHLORASEPTIC SORE THROAT; EQUALINE SORE THROAT; GOOD NEIGHBOR PHARMACY SORE THROAT; HEALTHY ACCENTS SORE THROAT

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