
 CHEMBL397167

 37 39  0  0  0  0  0  0  0  0999 V2000
   -2.6434    2.9566    0.5834 C   0  0  0  0  0
   -3.2741    1.7498   -0.1259 C   0  0  0  0  0
   -2.7723    0.4236    0.4624 C   0  0  0  0  0
   -1.2855    0.4576    0.6314 C   0  0  0  0  0
   -0.5124    1.6059    0.6750 C   0  0  0  0  0
   -1.1110    2.9673    0.4477 C   0  0  0  0  0
    0.8747    1.2910    0.9094 C   0  0  0  0  0
    1.0580   -0.0659    1.0679 C   0  0  0  0  0
   -0.3630   -0.9614    0.7924 S   0  0  0  0  0
    2.1468   -0.8631    1.3696 N   0  0  0  0  0
    3.0593   -0.4792    2.3382 C   0  0  0  0  0
    2.9498    0.5116    3.0541 O   0  0  0  0  0
    4.2366   -1.4324    2.4654 C   0  0  0  0  0
    3.9713   -2.6507    3.3180 C   0  0  0  0  0
    3.6210   -2.5190    4.6696 C   0  0  0  0  0
    3.4335   -3.6503    5.4685 C   0  0  0  0  0
    3.5961   -4.9241    4.9280 C   0  0  0  0  0
    3.9518   -5.0685    3.5889 C   0  0  0  0  0
    4.1419   -3.9388    2.7888 C   0  0  0  0  0
    1.9331    2.2619    0.8779 C   0  0  0  0  0
    2.7616    3.0689    0.7660 N   0  0  0  0  0
   -2.9171    2.9297    1.6459 H   0  0  0  0  0
   -3.0533    3.8864    0.1724 H   0  0  0  0  0
   -3.0305    1.7935   -1.1952 H   0  0  0  0  0
   -4.3661    1.7955   -0.0438 H   0  0  0  0  0
   -3.0810   -0.4050   -0.1842 H   0  0  0  0  0
   -3.2335    0.2665    1.4458 H   0  0  0  0  0
   -0.6927    3.6943    1.1532 H   0  0  0  0  0
   -0.8432    3.2992   -0.5633 H   0  0  0  0  0
    2.0288   -1.8586    1.2225 H   0  0  0  0  0
    5.0832   -0.8772    2.8869 H   0  0  0  0  0
    4.5455   -1.7298    1.4553 H   0  0  0  0  0
    3.5069   -1.5322    5.1166 H   0  0  0  0  0
    3.1708   -3.5365    6.5176 H   0  0  0  0  0
    3.4564   -5.8028    5.5529 H   0  0  0  0  0
    4.0943   -6.0620    3.1711 H   0  0  0  0  0
    4.4449   -4.0779    1.7533 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  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 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL397167

>  <PubChem CID>
684674

>  <Formula>
C17H16N2OS

>  <Molecular Weight>
296.388000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC=CC=C3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC=CC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C17H16N2OS/c18-11-14-13-8-4-5-9-15(13)21-17(14)19-16(20)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H,19,20)

>  <InChI Key>
XAECXGNGYGUEJS-UHFFFAOYSA-N

