37907
  -OEChem-12101913423D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.8549   -0.0718   -0.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.2583    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -0.8655    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.9548   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.8040   -0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -2.3351    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.9665    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.2859   -0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6759   -2.2456   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -2.8077   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -3.3834    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    1.4259    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.1907   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    0.9478    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.9532    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.0636   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.5201    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.2519   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.2047    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3187   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.0296   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.2389   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.8046    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -1.6425   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -3.8137   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.1441   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -2.8324   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -4.3737    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -3.1174    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -3.4732    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.3630    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.9080   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.4338    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -0.3772   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.2102    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.9380   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    1.6566    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3

> <INCHI_KEY>
OWEGWHBOCFMBLP-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN2O2

> <MOLECULAR_WEIGHT>
292.76

> <EXACT_MASS>
292.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.777914201653076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.335053725333334

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.86737714879107

> <JCHEM_PKA_STRONGEST_BASIC>
6.4903572452603555

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
77.5107

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$