3033988
  -OEChem-10061700283D

 44 46  0     0  0  0  0  0  0999 V2000
    3.3247    0.0702    2.6443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    3.0232   -0.4041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9166    1.5919   -0.1496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.2572    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    0.5606    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -2.6350   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -4.3133   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -0.4347    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.7935   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.4065   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    0.7431   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -2.5040   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.4713   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.6923    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.9297   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -2.3778    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -3.7756   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.5017    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.7390   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    2.0250   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -3.4466    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.8012    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    2.1066    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.2625    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.3516   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -0.0175    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    1.2896   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.4510   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.0876   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -2.7870   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.9125   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -3.4117    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    2.2860    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.8777   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.7104   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.5507    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -4.1985   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    1.7263    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    2.1376   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -3.6424    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.9629    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -1.2818    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    3.3756   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530   -0.8550    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
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  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(N1C=CN=C1)=C(\OCCOC1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-

> <INCHI_KEY>
JMFOSJNGKJCTMJ-ZHZULCJRSA-N

> <FORMULA>
C20H17Cl3N2O2

> <MOLECULAR_WEIGHT>
423.72

> <EXACT_MASS>
422.0355609

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
42.011120226602486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1Z)-1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]-1H-imidazole

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.074068729

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.447188770629418

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
110.79939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omoconazole

> <JCHEM_VEBER_RULE>
1

$$$$