1153
  Mrv0541 02231215172D          

 27 30  0  0  1  0            999 V2000
    6.2815   -0.5684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    2.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    3.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
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 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01153

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2

> <INCHI_KEY>
JLGKQTAYUIMGRK-UHFFFAOYSA-N

> <FORMULA>
C20H15Cl3N2OS

> <MOLECULAR_WEIGHT>
437.77

> <EXACT_MASS>
435.997066923

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23071069491712085

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93192551380662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
6.228348480333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978032540593

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
111.60290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01153

> <SECONDARY_ACCESSION_NUMBERS>
APRD00305

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sertaconazole

> <SYNONYMS>
Sertaconazol; Sertaconazole; Sertaconazolum

> <PRODUCTS>
Ertaczo

> <SALTS>
Sertaconazole nitrate

$$$$