7239
  -OEChem-01241811003D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0030    1.6182   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.6175    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.6976   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.6972   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.3947    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3950   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.6970    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.6978   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.4817    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -2.4820   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.2396    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2409   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

> <INCHI_KEY>
RFFLAFLAYFXFSW-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.143467804157206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$