1732
  -OEChem-07262211433D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7950    0.9134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.2668   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -2.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -1.9172    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.9171   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -2.9174   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    2.5941    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    2.0793   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(O)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

> <INCHI_KEY>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

> <FORMULA>
C7H7ClO

> <MOLECULAR_WEIGHT>
142.58

> <EXACT_MASS>
142.0185425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008162687222757942

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02955146677764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3-methylphenol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.7871465599999996

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08460728680387

> <JCHEM_PKA_STRONGEST_BASIC>
-6.26165794493346

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.8849

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$