
 CHEMBL2178037

 27 28  0  0  0  0  0  0  0  0999 V2000
   -0.9394    0.6560   -0.2246 C   0  0  0  0  0
    0.4343    0.9198   -0.1865 C   0  0  0  0  0
    1.1624    0.6444    0.9683 C   0  0  0  0  0
    0.5293    0.1051    2.0841 C   0  0  0  0  0
   -0.8444   -0.1536    2.0446 C   0  0  0  0  0
   -1.5937    0.1294    0.8948 C   0  0  0  0  0
   -3.3363   -0.2600    0.9206 S   0  0  0  0  0
   -4.0353    1.0875   -0.0967 C   0  0  0  0  0
   -5.5546    1.0555   -0.0320 C   0  0  0  0  0
   -6.2902    0.2519   -0.7545 N   0  0  0  0  0
   -5.5222   -0.5802   -1.5760 O   0  0  0  0  0
   -6.3326    1.9814    0.8088 C   0  0  0  0  0
   -5.9336    2.6374    1.9598 C   0  0  0  0  0
   -7.1290    3.6509    2.6321 S   0  0  0  0  0
   -8.2242    3.2287    1.4237 C   0  0  0  0  0
   -7.7098    2.3394    0.5197 C   0  0  0  0  0
   -9.8005    3.9055    1.4162 Cl  0  0  0  0  0
   -4.4459    2.5632    2.8242 Cl  0  0  0  0  0
    2.8520    0.9621    1.0103 Cl  0  0  0  0  0
   -1.4727    0.8517   -1.1497 H   0  0  0  0  0
    0.9289    1.3292   -1.0637 H   0  0  0  0  0
    1.0942   -0.1206    2.9843 H   0  0  0  0  0
   -1.3245   -0.5808    2.9230 H   0  0  0  0  0
   -3.7255    0.9595   -1.1383 H   0  0  0  0  0
   -3.6583    2.0602    0.2279 H   0  0  0  0  0
   -6.1897   -1.1889   -1.9463 H   0  0  0  0  0
   -8.2714    1.9564   -0.3257 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 19  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
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 26  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178037

>  <PubChem CID>
71459026

>  <Formula>
C12H8Cl3NOS2

>  <Molecular Weight>
352.672000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1SCC(=NO)C2=C(SC(=C2)Cl)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C12H8Cl3NOS2/c13-7-1-3-8(4-2-7)18-6-10(16-17)9-5-11(14)19-12(9)15/h1-5,17H,6H2/b16-10+

>  <InChI Key>
OHAVFLXUFMEEAN-MHWRWJLKSA-N

