6318
  -OEChem-10051720213D

 15 15  0     0  0  0  0  0  0999 V2000
    3.7826    0.0264    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    1.1948    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.0723    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.0347   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.2331   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    1.1827   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.2018    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.0036    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.0554   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -2.1920   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    2.1386   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.1553    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.1576    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.1699    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

> <INCHI_KEY>
XRHGYUZYPHTUJZ-UHFFFAOYSA-N

> <FORMULA>
C7H5ClO2

> <MOLECULAR_WEIGHT>
156.566

> <EXACT_MASS>
155.997807111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988312019211889

> <JCHEM_AVERAGE_POLARIZABILITY>
14.257667558846089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.234873400333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068247388493656

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$