5361463
  Mrv0541 02231214322D          

 26 28  0  0  0  0            999 V2000
    5.2224   -0.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2722

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)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-MOHJPFBDSA-N

> <FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00972702778972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[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>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.738241434816746

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.947

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2722

> <NAME>
Oxiconazole

> <CAS>
64211-46-7

> <SYNONYMS>
Oxiconazol; Oxiconazole Nitrate; Oxiconazolum; Oxistat; Oxizole

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound

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