Mrv1909 05011918082D          

 10 10  0  0  0  0            999 V2000
   -6.4295   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.2368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -3.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02460

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02460

> <NAME>
Aripiprazole unnamed metabolite 3

$$$$