Mrv1572004121617082D          

 21 23  0  0  0  0            999 V2000
    0.8352   -1.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.2421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0345    0.0706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.0854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    1.5770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    3.2568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  1  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08933

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1

> <INCHI_KEY>
YTAOBBFIOAEMLL-REQDGWNSSA-N

> <FORMULA>
C14H9Cl2N3S2

> <MOLECULAR_WEIGHT>
354.27

> <EXACT_MASS>
352.961495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
33.65139842697815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.069960693666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.342156685632852

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
101.00049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luliconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08933

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Luliconazole

> <SYNONYMS>
Luliconazole

> <PRODUCTS>
Luliconazole; Luzu

> <INTERNATIONAL_BRANDS>
Lulicon

$$$$