
 CHEMBL2178031

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.7017    1.2543    0.2012 C   0  0  0  0  0
   -0.8895    2.1062   -0.5393 C   0  0  0  0  0
    0.4701    1.8192   -0.6920 C   0  0  0  0  0
    1.0571    0.6866   -0.0915 C   0  0  0  0  0
    0.2185   -0.1388    0.6755 C   0  0  0  0  0
   -1.1478    0.1296    0.8065 C   0  0  0  0  0
    2.5101    0.4247   -0.2411 C   0  0  0  0  0
    3.4082    1.4891    0.0090 C   0  0  0  0  0
    4.7895    1.3471   -0.1368 C   0  0  0  0  0
    5.3187    0.1267   -0.5306 C   0  0  0  0  0
    4.4661   -0.9491   -0.7687 C   0  0  0  0  0
    3.0706   -0.8158   -0.6343 C   0  0  0  0  0
    2.1075   -2.2990   -0.9570 S   0  0  0  0  0
    2.0727   -2.2403   -2.7783 C   0  0  0  0  0
    1.3033   -3.4563   -3.2785 C   0  0  0  0  0
    1.8760   -4.5741   -3.6396 N   0  0  0  0  0
    3.2704   -4.5206   -3.5425 O   0  0  0  0  0
   -0.1687   -3.5132   -3.3027 C   0  0  0  0  0
   -1.0629   -2.4802   -3.5147 C   0  0  0  0  0
   -2.6991   -2.9563   -3.4548 S   0  0  0  0  0
   -2.2649   -4.5589   -3.1768 C   0  0  0  0  0
   -0.9104   -4.7473   -3.1169 C   0  0  0  0  0
   -3.4780   -5.7618   -3.0051 Cl  0  0  0  0  0
   -0.7783   -0.8235   -3.8913 Cl  0  0  0  0  0
   -2.7593    1.4686    0.3137 H   0  0  0  0  0
   -1.3107    2.9946   -1.0002 H   0  0  0  0  0
    1.0772    2.4985   -1.2898 H   0  0  0  0  0
    0.6235   -1.0061    1.1896 H   0  0  0  0  0
   -1.7771   -0.5408    1.3890 H   0  0  0  0  0
    3.0244    2.4560    0.3396 H   0  0  0  0  0
    5.4467    2.1900    0.0644 H   0  0  0  0  0
    6.3928    0.0066   -0.6416 H   0  0  0  0  0
    4.9016   -1.9027   -1.0620 H   0  0  0  0  0
    3.0940   -2.2393   -3.1691 H   0  0  0  0  0
    1.6186   -1.3076   -3.1010 H   0  0  0  0  0
    3.5325   -5.4343   -3.7638 H   0  0  0  0  0
   -0.4475   -5.7117   -2.9430 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 36  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178031

>  <PubChem CID>
71457155

>  <Formula>
C18H13Cl2NOS2

>  <Molecular Weight>
394.328000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2SCC(=NO)C3=C(SC(=C3)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2SC/C(=N\O)/C3=C(SC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H13Cl2NOS2/c19-17-10-14(18(20)24-17)15(21-22)11-23-16-9-5-4-8-13(16)12-6-2-1-3-7-12/h1-10,22H,11H2/b21-15+

>  <InChI Key>
QOSJJOUIUTVXNY-RCCKNPSSSA-N

