
 CHEMBL2178013

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2787    3.9312    3.9182 C   0  0  0  0  0
    6.6728    2.6500    4.0384 O   0  0  0  0  0
    5.7039    2.3360    3.1250 C   0  0  0  0  0
    5.2462    3.1629    2.0971 C   0  0  0  0  0
    4.2417    2.7200    1.2269 C   0  0  0  0  0
    3.7112    1.4353    1.3770 C   0  0  0  0  0
    4.1637    0.6074    2.4034 C   0  0  0  0  0
    5.1543    1.0604    3.2742 C   0  0  0  0  0
    3.6979    3.7976   -0.0876 S   0  0  0  0  0
    1.9414    3.9876    0.3798 C   0  0  0  0  0
    1.2569    4.8882   -0.6399 C   0  0  0  0  0
    0.4520    4.4471   -1.5697 N   0  0  0  0  0
    0.2674    3.0624   -1.5126 O   0  0  0  0  0
    1.5022    6.3397   -0.7137 C   0  0  0  0  0
    1.8234    7.2070    0.3144 C   0  0  0  0  0
    2.0399    8.8234   -0.1825 S   0  0  0  0  0
    1.6898    8.4208   -1.7807 C   0  0  0  0  0
    1.4162    7.0907   -1.9523 C   0  0  0  0  0
    1.6996    9.6332   -2.9947 Cl  0  0  0  0  0
    1.9812    6.9157    2.0045 Cl  0  0  0  0  0
    8.0353    4.0184    4.7039 H   0  0  0  0  0
    6.5449    4.7293    4.0719 H   0  0  0  0  0
    7.7866    4.0400    2.9541 H   0  0  0  0  0
    5.6566    4.1567    1.9529 H   0  0  0  0  0
    2.9539    1.0619    0.6921 H   0  0  0  0  0
    3.7528   -0.3919    2.5215 H   0  0  0  0  0
    5.5090    0.4120    4.0721 H   0  0  0  0  0
    1.8642    4.3977    1.3846 H   0  0  0  0  0
    1.4664    3.0049    0.4165 H   0  0  0  0  0
   -0.3088    2.8934   -2.2827 H   0  0  0  0  0
    1.1725    6.6499   -2.9125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 30  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178013

>  <PubChem CID>
71457149

>  <Formula>
C13H11Cl2NO2S2

>  <Molecular Weight>
348.256000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=CC=C1)SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC=C1)SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C13H11Cl2NO2S2/c1-18-8-3-2-4-9(5-8)19-7-11(16-17)10-6-12(14)20-13(10)15/h2-6,17H,7H2,1H3/b16-11+

>  <InChI Key>
JRNBRPSMXKRLQS-LFIBNONCSA-N

