1127
  Mrv0541 02231215162D          

 24 26  0  0  1  0            999 V2000
    3.7934   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    2.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01127

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <INCHI_KEY>
LEZWWPYKPKIXLL-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl3N2O

> <MOLECULAR_WEIGHT>
381.684

> <EXACT_MASS>
380.024996233

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071069947030176

> <JCHEM_AVERAGE_POLARIZABILITY>
37.372462536085166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978043682043

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01127

> <SECONDARY_ACCESSION_NUMBERS>
APRD00943

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Econazole

> <SYNONYMS>
(+-)-Econazole; Econazol; Econazole

> <PRODUCTS>
071023 Econazole Nitrate 1% / Niacinamide 4%; Econasil; Econavix; Econazole Nitrate; Econazole Nitrate 1% / Niacinamide 4%; Econazole Nitrate Cream; Econazole Nitrate Topical Foam, 1%; Ecostatin Cream 1%; Ecostatin Vaginal Ovule 150mg; Ecoza; PM External; Spectazole; Triamazole; Zolpak

> <INTERNATIONAL_BRANDS>
Ecostatin; Gyno-Pevaryl; Ifenec; Palavale; Pevaryl

> <SALTS>
Econazole nitrate

$$$$