133670
  -OEChem-06132013103D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.0937   -2.3902    0.8865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.0822    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.8749    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.4260   -1.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.2714   -0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1499    0.8170   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.9862   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.4922    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.4246    1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4645   -0.6992    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.1244   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -0.7765    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.4220   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.1020   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.3800    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.8185    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    0.9174    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.2373   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.3786   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.5802   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    2.6802   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.0936   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.3315    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.8380    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -1.7074   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    2.1471   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.7935   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -2.0168   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3696   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.4149    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -1.0703    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    2.8219    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    1.2247    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C)C1(CCCC(O)C1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO2/c1-15-13(8-4-7-11(16)12(13)17)9-5-2-3-6-10(9)14/h2-3,5-6,11,15-16H,4,7-8H2,1H3

> <INCHI_KEY>
WAXHSFGMMWDOAE-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO2

> <MOLECULAR_WEIGHT>
253.725

> <EXACT_MASS>
253.086956468

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35501828132939345

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79138661032819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.476236745333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.342995497637029

> <JCHEM_PKA_STRONGEST_BASIC>
6.740704021177978

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.046

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$