
 CHEMBL2178014

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.5073   -1.3265   -1.0788 C   0  0  0  0  0
    2.7754   -0.1075   -1.1354 O   0  0  0  0  0
    3.4483    1.0150   -0.7385 C   0  0  0  0  0
    2.9083    2.2207   -1.1905 C   0  0  0  0  0
    3.5146    3.4373   -0.8663 C   0  0  0  0  0
    4.6639    3.4553   -0.0752 C   0  0  0  0  0
    5.1844    2.2520    0.4075 C   0  0  0  0  0
    4.5802    1.0348    0.0760 C   0  0  0  0  0
    5.4756    4.9902    0.3175 S   0  0  0  0  0
    6.6606    5.0185   -1.0718 C   0  0  0  0  0
    7.6401    6.1636   -0.8633 C   0  0  0  0  0
    7.5065    7.3414   -1.4132 N   0  0  0  0  0
    6.3803    7.4196   -2.2378 O   0  0  0  0  0
    8.7874    6.0652    0.0551 C   0  0  0  0  0
    9.5676    4.9571    0.3331 C   0  0  0  0  0
   10.8054    5.2453    1.4689 S   0  0  0  0  0
   10.3626    6.8670    1.5959 C   0  0  0  0  0
    9.2933    7.1971    0.8081 C   0  0  0  0  0
   11.2368    7.9164    2.6352 Cl  0  0  0  0  0
    9.5183    3.3688   -0.3341 Cl  0  0  0  0  0
    2.9042   -2.1014   -1.5596 H   0  0  0  0  0
    3.6815   -1.6362   -0.0442 H   0  0  0  0  0
    4.4497   -1.2473   -1.6306 H   0  0  0  0  0
    2.0152    2.2126   -1.8100 H   0  0  0  0  0
    3.0839    4.3628   -1.2395 H   0  0  0  0  0
    6.0657    2.2494    1.0449 H   0  0  0  0  0
    5.0087    0.1240    0.4797 H   0  0  0  0  0
    6.1136    5.1308   -2.0116 H   0  0  0  0  0
    7.1749    4.0631   -1.1297 H   0  0  0  0  0
    6.3852    8.3562   -2.5131 H   0  0  0  0  0
    8.8693    8.1944    0.7604 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 25  1  0  0  0
  6  7  1  0  0  0
  6  9  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>
CHEMBL2178014

>  <PubChem CID>
71457150

>  <Formula>
C13H11Cl2NO2S2

>  <Molecular Weight>
348.256000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

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

>  <InChI Key>
DHYWWOVNHLNKKJ-LFIBNONCSA-N

