Mrv1572004221607032D          

 27 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  2  0  0  0  0
 25  9  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13684

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Omoconazole

> <SYNONYMS>
Omoconazole

$$$$