
 CHEMBL2178049

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.6758   -0.4741    1.6459 C   0  0  0  0  0
   -0.9729   -1.6618    1.4893 C   0  0  0  0  0
    0.3500   -1.6423    1.0253 C   0  0  0  0  0
    1.0045   -0.4399    0.6788 C   0  0  0  0  0
    0.2419    0.7337    0.8147 C   0  0  0  0  0
   -1.0642    0.7260    1.3160 C   0  0  0  0  0
    2.4069   -0.4350    0.1597 C   0  0  0  0  0
    3.3779    0.5758    0.3727 C   0  0  0  0  0
    4.6471    0.4695   -0.2247 C   0  0  0  0  0
    4.9524   -0.6514   -0.9729 C   0  0  0  0  0
    4.0873   -1.6553   -1.1766 N   0  0  0  0  0
    2.8545   -1.5128   -0.6251 C   0  0  0  0  0
    3.1208    2.0877    1.3199 S   0  0  0  0  0
    3.6839    1.6301    2.9929 C   0  0  0  0  0
    2.9195    0.4717    3.6043 C   0  0  0  0  0
    3.3057   -0.7734    3.4921 N   0  0  0  0  0
    4.4914   -0.9265    2.7721 O   0  0  0  0  0
    1.7162    0.6096    4.4403 C   0  0  0  0  0
    0.8496    1.6895    4.5710 C   0  0  0  0  0
   -0.4996    1.3788    5.5718 S   0  0  0  0  0
    0.0767   -0.1573    5.9506 C   0  0  0  0  0
    1.2512   -0.4556    5.3183 C   0  0  0  0  0
   -0.7884   -1.1651    7.0370 Cl  0  0  0  0  0
    0.9201    3.2592    3.8772 Cl  0  0  0  0  0
   -2.6993   -0.4828    2.0100 H   0  0  0  0  0
   -1.4517   -2.6085    1.7272 H   0  0  0  0  0
    0.8573   -2.6013    0.9379 H   0  0  0  0  0
    0.6394    1.6987    0.5169 H   0  0  0  0  0
   -1.5997    1.6650    1.4308 H   0  0  0  0  0
    5.3946    1.2479   -0.1122 H   0  0  0  0  0
    5.9252   -0.7684   -1.4416 H   0  0  0  0  0
    2.1954   -2.3436   -0.8688 H   0  0  0  0  0
    3.5839    2.5094    3.6380 H   0  0  0  0  0
    4.7554    1.4092    2.9576 H   0  0  0  0  0
    4.5766   -1.8934    2.7045 H   0  0  0  0  0
    1.7726   -1.3988    5.4504 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 13  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 35  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 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178049

>  <PubChem CID>
71459029

>  <Formula>
C17H12Cl2N2OS2

>  <Molecular Weight>
395.316000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H12Cl2N2OS2/c18-16-8-12(17(19)24-16)14(21-22)10-23-15-6-7-20-9-13(15)11-4-2-1-3-5-11/h1-9,22H,10H2/b21-14+

>  <InChI Key>
IXRMDBAFPTZNIF-KGENOOAVSA-N

