
 CHEMBL1956440

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.7324    3.7854   -0.8487 C   0  0  0  0  0
    0.4005    4.3062   -1.7450 C   0  0  0  0  0
    1.0520    3.1786   -2.5599 C   0  0  0  0  0
    1.2786    1.9709   -1.7033 C   0  0  0  0  0
    0.6723    1.7294   -0.4847 C   0  0  0  0  0
   -0.2249    2.7468    0.1635 C   0  0  0  0  0
    1.0457    0.4453    0.0469 C   0  0  0  0  0
    1.8870   -0.2271   -0.8183 C   0  0  0  0  0
    2.3275    0.7174   -2.1683 S   0  0  0  0  0
    2.4752   -1.4726   -0.8367 N   0  0  0  0  0
    1.8653   -2.5864   -0.2871 C   0  0  0  0  0
    0.7378   -2.6107    0.1987 O   0  0  0  0  0
    2.7159   -3.8417   -0.3690 C   0  0  0  0  0
    2.7453   -4.3554   -1.7764 C   0  0  0  0  0
    1.6910   -4.7882   -2.5532 C   0  0  0  0  0
    2.0928   -5.2275   -3.8592 C   0  0  0  0  0
    1.3265   -5.7298   -4.9383 C   0  0  0  0  0
    1.9482   -6.1099   -6.1317 C   0  0  0  0  0
    3.3249   -6.0011   -6.2697 C   0  0  0  0  0
    4.1066   -5.5070   -5.2230 C   0  0  0  0  0
    3.4752   -5.1209   -4.0245 C   0  0  0  0  0
    4.2271   -4.4807   -2.6144 S   0  0  0  0  0
    0.6432   -0.0179    1.3405 C   0  0  0  0  0
    0.3296   -0.3058    2.4280 N   0  0  0  0  0
   -1.5101    3.3342   -1.4781 H   0  0  0  0  0
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    1.1594    4.7904   -1.1171 H   0  0  0  0  0
    0.0141    5.0722   -2.4272 H   0  0  0  0  0
    1.9897    3.5388   -2.9980 H   0  0  0  0  0
    0.3855    2.9009   -3.3863 H   0  0  0  0  0
   -1.0820    2.2577    0.6390 H   0  0  0  0  0
    0.3423    3.2571    0.9523 H   0  0  0  0  0
    3.1741   -1.6267   -1.5570 H   0  0  0  0  0
    2.2840   -4.5994    0.2953 H   0  0  0  0  0
    3.7171   -3.6133    0.0150 H   0  0  0  0  0
    0.6628   -4.7928   -2.2071 H   0  0  0  0  0
    0.2476   -5.8230   -4.8406 H   0  0  0  0  0
    1.3483   -6.4946   -6.9529 H   0  0  0  0  0
    3.8015   -6.3029   -7.1995 H   0  0  0  0  0
    5.1840   -5.4242   -5.3332 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 23 24  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956440

>  <PubChem CID>
57395758

>  <Formula>
C19H16N2OS2

>  <Molecular Weight>
352.470000

>  <IUPAC Name>
2-(1-benzothiophen-2-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC4=CC=CC=C4S3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC4=CC=CC=C4S3)C#N

>  <InChI Std. ID>
InChI=1S/C19H16N2OS2/c20-11-15-14-6-2-4-8-17(14)24-19(15)21-18(22)10-13-9-12-5-1-3-7-16(12)23-13/h1,3,5,7,9H,2,4,6,8,10H2,(H,21,22)

>  <InChI Key>
VAUPLUOIZZIIIL-UHFFFAOYSA-N

