996
  -OEChem-10051720123D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.3622    0.0001   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.1559    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    2.1484   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.1486   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.0001   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.9203   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ISWSIDIOOBJBQZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009625681435090835

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992347

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$