
 CHEMBL2178034

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.4505   -1.4547   -0.4629 C   0  0  0  0  0
    0.5669   -0.6210    0.0094 C   0  0  0  0  0
    1.8607   -0.7202   -0.5167 C   0  0  0  0  0
    2.1219   -1.6469   -1.5339 C   0  0  0  0  0
    1.1047   -2.4810   -2.0040 C   0  0  0  0  0
   -0.1711   -2.3775   -1.4631 C   0  0  0  0  0
   -1.1470   -3.1743   -1.9182 F   0  0  0  0  0
    3.1338    0.3775    0.0774 S   0  0  0  0  0
    4.3227   -0.8483    0.7332 C   0  0  0  0  0
    5.5600   -0.1287    1.2557 C   0  0  0  0  0
    6.7501   -0.2595    0.7323 N   0  0  0  0  0
    6.7764   -1.1456   -0.3480 O   0  0  0  0  0
    5.5178    0.8131    2.3896 C   0  0  0  0  0
    4.6280    0.8341    3.4483 C   0  0  0  0  0
    4.8973    2.1007    4.5563 S   0  0  0  0  0
    6.2251    2.6447    3.6730 C   0  0  0  0  0
    6.4707    1.8947    2.5544 C   0  0  0  0  0
    7.1143    4.0103    4.2098 Cl  0  0  0  0  0
    3.3382   -0.2409    3.8336 Cl  0  0  0  0  0
   -1.4561   -1.3842   -0.0608 H   0  0  0  0  0
    0.3402    0.1052    0.7867 H   0  0  0  0  0
    3.1106   -1.7191   -1.9805 H   0  0  0  0  0
    1.2977   -3.2010   -2.7924 H   0  0  0  0  0
    4.5813   -1.5440   -0.0668 H   0  0  0  0  0
    3.8680   -1.4469    1.5233 H   0  0  0  0  0
    7.7127   -1.1150   -0.6243 H   0  0  0  0  0
    7.2828    2.0983    1.8653 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 26  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178034

>  <PubChem CID>
71450018

>  <Formula>
C12H8Cl2FNOS2

>  <Molecular Weight>
336.220000

>  <IUPAC Name>
(NZ)-N-[1-(2,5-dichlorothiophen-3-yl)-2-(4-fluorophenyl)sulfanylethylidene]hydroxylamine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1F)SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1F)SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C12H8Cl2FNOS2/c13-11-5-9(12(14)19-11)10(16-17)6-18-8-3-1-7(15)2-4-8/h1-5,17H,6H2/b16-10+

>  <InChI Key>
BAPUIXSTKYEFBQ-MHWRWJLKSA-N

