Mrv1572004021621552D          

 26 28  0  0  0  0            999 V2000
   -1.4324   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.4911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.0249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.6191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.8469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 25 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00239

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(/CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+

> <INCHI_KEY>
QRJJEGAJXVEBNE-HKOYGPOVSA-N

> <FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.12

> <EXACT_MASS>
426.9812729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79437020696298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.838766547333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.738241434816746

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.94699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salongo

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00239

> <SECONDARY_ACCESSION_NUMBERS>
APRD01154

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-[O-(2,4-dichlorobenzyl)oxime]; Oxiconazol; Oxiconazole; Oxiconazolum

> <PRODUCTS>
Oxiconazole Nitrate; Oxiconazole Nitrate Cream 1%; Oxistat; Oxizole

> <SALTS>
Oxiconazole nitrate

$$$$