Mrv1909 11111922112D          

 16 16  0  0  0  0            999 V2000
    1.4296   -0.7716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.1657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    1.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.2923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.7716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06331

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(OC)=C(Cl)C(=O)C(Cl)=C1C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)

> <INCHI_KEY>
GUYGGZGIKZIRFO-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl5NO2

> <MOLECULAR_WEIGHT>
311.36

> <EXACT_MASS>
308.8684669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53010250536501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-2-methoxy-6-(trichloromethyl)-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.2645526866666663

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.284709597410878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918050704770179

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
74.25369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06331

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
4-O-Demethylpenclomedine

> <SYNONYMS>
4-Demethylpenclomedine; 4-Dm-pen; 4-Dmpen; DM-PEN; DMPEN

> <INTERNATIONAL_BRANDS>
Clomet

$$$$