Mrv0541 05261415392D          

 25 27  0  0  0  0            999 V2000
    5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16  3  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 11  2  0  0  0  0
 24  7  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08943

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2

> <INCHI_KEY>
MPIPASJGOJYODL-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl4N2O

> <MOLECULAR_WEIGHT>
416.129

> <EXACT_MASS>
413.986023908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071068997793331

> <JCHEM_AVERAGE_POLARIZABILITY>
39.307323758811535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.4769780204546015

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08943

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoconazole

> <SYNONYMS>
Isoconazol; Isoconazole; Isoconazolum

> <INTERNATIONAL_BRANDS>
Icaden

> <SALTS>
Isoconazole nitrate

$$$$