639
  Mrv0541 02231214512D          

 25 27  0  0  1  0            999 V2000
    4.5080   -0.9085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.3210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00639

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

> <INCHI_KEY>
SWLMUYACZKCSHZ-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl3N2S

> <MOLECULAR_WEIGHT>
411.776

> <EXACT_MASS>
410.017802365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.24552456083117816

> <JCHEM_AVERAGE_POLARIZABILITY>
41.006649492201475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.552484297333333

> <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>
6.5124498363668195

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
108.986

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00639

> <SECONDARY_ACCESSION_NUMBERS>
APRD00834

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Butoconazole

> <SYNONYMS>
1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole; Butoconazol; Butoconazole; Butoconazolum

> <PRODUCTS>
Gynazole 1; Gynazole-1; Gynazole.1

> <INTERNATIONAL_BRANDS>
Femstat; Femstat 3; Gynazol; Gynazole; Gynofort; Gynomyk; Inulead; Mycelex-3; Volusol

> <SALTS>
Butoconazole nitrate

$$$$