
 CHEMBL2178041

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.7931   -0.1455   -0.0961 C   0  0  0  0  0
    2.2859   -0.0152   -0.0239 C   0  0  0  0  0
    2.9078    1.2301   -0.1816 C   0  0  0  0  0
    4.3081    1.3616   -0.1263 C   0  0  0  0  0
    5.0923    0.2106    0.0716 C   0  0  0  0  0
    4.4676   -1.0340    0.2254 C   0  0  0  0  0
    3.0780   -1.1481    0.1702 C   0  0  0  0  0
    6.8785    0.2555    0.1688 S   0  0  0  0  0
    7.2578    0.0773   -1.6081 C   0  0  0  0  0
    8.7667    0.0064   -1.7894 C   0  0  0  0  0
    9.4993    1.0551   -2.0618 N   0  0  0  0  0
    8.7485    2.2304   -2.1634 O   0  0  0  0  0
    9.5482   -1.2436   -1.6547 C   0  0  0  0  0
    9.1032   -2.5278   -1.3863 C   0  0  0  0  0
   10.3441   -3.6969   -1.3075 S   0  0  0  0  0
   11.5169   -2.5349   -1.6291 C   0  0  0  0  0
   10.9965   -1.2807   -1.7956 C   0  0  0  0  0
   13.1703   -2.9831   -1.7196 Cl  0  0  0  0  0
    7.5153   -3.1435   -1.1277 Cl  0  0  0  0  0
    4.9136    2.7313   -0.2736 C   0  0  0  0  0
    0.3016    0.8238    0.0369 H   0  0  0  0  0
    0.4283   -0.8075    0.6963 H   0  0  0  0  0
    0.4988   -0.5538   -1.0678 H   0  0  0  0  0
    2.2919    2.1142   -0.3395 H   0  0  0  0  0
    5.0580   -1.9308    0.3974 H   0  0  0  0  0
    2.6193   -2.1273    0.2887 H   0  0  0  0  0
    6.8442    0.9325   -2.1495 H   0  0  0  0  0
    6.7757   -0.8012   -2.0369 H   0  0  0  0  0
    9.4365    2.9116   -2.2896 H   0  0  0  0  0
   11.6076   -0.4104   -2.0074 H   0  0  0  0  0
    4.1414    3.5020   -0.3741 H   0  0  0  0  0
    5.5402    2.7810   -1.1692 H   0  0  0  0  0
    5.5091    2.9851    0.6091 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 29  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 30  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178041

>  <PubChem CID>
71457157

>  <Formula>
C14H13Cl2NOS2

>  <Molecular Weight>
346.284000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)SCC(=NO)C2=C(SC(=C2)Cl)Cl)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C14H13Cl2NOS2/c1-8-3-4-12(9(2)5-8)19-7-11(17-18)10-6-13(15)20-14(10)16/h3-6,18H,7H2,1-2H3/b17-11+

>  <InChI Key>
GELADCWJMDILIY-GZTJUZNOSA-N

