Mrv1909 12101918422D          

 20 21  0  0  0  0            999 V2000
    0.7222    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.0036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15580

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Climbazole

> <SYNONYMS>
Climbazol; Climbazole; Climbazolum

> <INTERNATIONAL_BRANDS>
Baypival; Baysan

$$$$