3003141
  -OEChem-10051721593D

 30 32  0     1  0  0  0  0  0999 V2000
    3.1771    1.3339   -2.4708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.7674    0.8575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -0.8603   -0.3468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.6465    0.4556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    0.0108    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    0.2181    0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -3.1034   -0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.6370   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4942    1.5866    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.2966   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.0160   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.5783   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.3140    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.6146   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.2493   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -0.6429    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.3613    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    1.3135   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -0.6285    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -1.9928   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    1.4305    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    1.1035   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    1.2565    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    2.5932    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.5472    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.4685   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.1189    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    2.0556   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -1.6860    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    2.3180    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YTAOBBFIOAEMLL-REQDGWNSSA-N/SDF?record_type=3d

> <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

$$$$