388136
  -OEChem-11111917113D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.6690    2.5010    0.2304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.1052   -1.4012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.3868   -0.2097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.1819    1.4940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.9189   -0.1371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -1.8189   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.7789    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -1.0482   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.0858   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -0.7599   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.2177    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -0.6173   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.5005   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.6076    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -2.7311    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.0118   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -3.4139    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -3.3380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.2252    1.6985 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$