138423
  -OEChem-05011914083D

 12 12  0     0  0  0  0  0  0999 V2000
   -1.6171   -2.1789    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -2.1789    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.5720    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.7319   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.7319   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.5402   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    1.7988    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    2.7299    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.7300    0.0003 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
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl2O2/c7-5-3(9)1-2-4(10)6(5)8/h1-2H

> <INCHI_KEY>
USAYMJGCALIGIG-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl2O2

> <MOLECULAR_WEIGHT>
176.98

> <EXACT_MASS>
175.9431847

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.951169086006882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dichlorocyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.8020184446666667

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
40.611399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
1

$$$$