Mrv1652302241718332D          

 24 25  0  0  0  0            999 V2000
   -2.6954   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5520   -1.4110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.4765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    1.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.5460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002308

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl3N2OS.ClH/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19;/h1-7,10,15H,8-9H2;1H

> <INCHI_KEY>
UKQXXGSDDSCAHA-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl4N2OS

> <MOLECULAR_WEIGHT>
424.16

> <EXACT_MASS>
421.9580951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19618577890245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.298761608666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901447468

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
94.5285

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tioconazole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002308

> <NAME>
Tioconazole hydrochloride

> <DRUG_DRUGBANK_ID>
DB01007

> <DRUG_NAME>
Tioconazole

> <CAS_NUMBER>
61675-64-7

> <UNII>
T1QKM21KYB

$$$$