
 CHEMBL2178030

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.6550   -0.4798    0.3041 C   0  0  0  0  0
    1.3080    0.6811   -0.6540 C   0  0  0  0  0
    1.4541    0.2349   -2.1244 C   0  0  0  0  0
   -0.2174    0.9236   -0.4536 C   0  0  0  0  0
    2.1819    1.9341   -0.3611 C   0  0  0  0  0
    1.5430    3.1355    0.0396 C   0  0  0  0  0
    2.2460    4.3061    0.3389 C   0  0  0  0  0
    3.6249    4.3224    0.2569 C   0  0  0  0  0
    4.2943    3.1668   -0.1309 C   0  0  0  0  0
    3.6002    1.9800   -0.4583 C   0  0  0  0  0
    4.6601    0.5967   -0.9032 S   0  0  0  0  0
    5.4212    1.2496   -2.4332 C   0  0  0  0  0
    6.3977    0.2232   -2.9969 C   0  0  0  0  0
    6.0698   -0.7152   -3.8375 N   0  0  0  0  0
    4.7169   -0.6689   -4.1850 O   0  0  0  0  0
    7.8068    0.2551   -2.5684 C   0  0  0  0  0
    8.8908   -0.1430   -3.3319 C   0  0  0  0  0
   10.3902    0.0057   -2.5408 S   0  0  0  0  0
    9.6395    0.6191   -1.1608 C   0  0  0  0  0
    8.2766    0.7197   -1.2831 C   0  0  0  0  0
   10.5792    1.0495    0.2082 Cl  0  0  0  0  0
    8.9286   -0.7061   -4.9624 Cl  0  0  0  0  0
    1.6092   -0.1530    1.3500 H   0  0  0  0  0
    2.6460   -0.9022    0.1344 H   0  0  0  0  0
    0.9499   -1.3120    0.1869 H   0  0  0  0  0
    2.4506   -0.1355   -2.3678 H   0  0  0  0  0
    1.2341    1.0625   -2.8098 H   0  0  0  0  0
    0.7602   -0.5818   -2.3592 H   0  0  0  0  0
   -0.4513    1.2049    0.5804 H   0  0  0  0  0
   -0.7959    0.0169   -0.6714 H   0  0  0  0  0
   -0.5967    1.7056   -1.1225 H   0  0  0  0  0
    0.4629    3.1996    0.1409 H   0  0  0  0  0
    1.7063    5.1982    0.6474 H   0  0  0  0  0
    4.1805    5.2228    0.5026 H   0  0  0  0  0
    5.3808    3.1995   -0.1586 H   0  0  0  0  0
    5.9662    2.1746   -2.2224 H   0  0  0  0  0
    4.6431    1.4854   -3.1637 H   0  0  0  0  0
    4.6234   -1.4481   -4.7661 H   0  0  0  0  0
    7.6466    1.0845   -0.4824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 38  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178030

>  <PubChem CID>
71457154

>  <Formula>
C16H17Cl2NOS2

>  <Molecular Weight>
374.338000

>  <IUPAC Name>
(NZ)-N-[2-(2-tert-butylphenyl)sulfanyl-1-(2,5-dichlorothiophen-3-yl)ethylidene]hydroxylamine

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=CC=C1SCC(=NO)C2=C(SC(=C2)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=CC=C1SC/C(=N\O)/C2=C(SC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H17Cl2NOS2/c1-16(2,3)11-6-4-5-7-13(11)21-9-12(19-20)10-8-14(17)22-15(10)18/h4-8,20H,9H2,1-3H3/b19-12+

>  <InChI Key>
INUBLKWQGAISCA-XDHOZWIPSA-N

