7933
  -OEChem-10051719453D

 13 13  0     0  0  0  0  0  0999 V2000
    2.7478   -0.9696    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.2050    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.4309   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.0278   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2344   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7526    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.1558    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -2.1119   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    1.4301    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    2.8351    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.7867    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.1413    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  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  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H

> <INCHI_KEY>
HORNXRXVQWOLPJ-UHFFFAOYSA-N

> <FORMULA>
C6H5ClO

> <MOLECULAR_WEIGHT>
128.556

> <EXACT_MASS>
128.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01578075711336954

> <JCHEM_AVERAGE_POLARIZABILITY>
12.004428429396853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorophenol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794964016336937

> <JCHEM_PKA_STRONGEST_BASIC>
-6.299167895760955

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$