
 CHEMBL233000

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.2527    2.2264    0.6548 C   0  0  0  0  0
   -2.7839    1.3081   -0.4550 C   0  0  0  0  0
   -2.3724   -0.1541   -0.2297 C   0  0  0  0  0
   -0.9288   -0.2382    0.1590 C   0  0  0  0  0
   -0.1679    0.8112    0.6402 C   0  0  0  0  0
   -0.7178    2.2083    0.7263 C   0  0  0  0  0
    1.1673    0.3872    0.9777 C   0  0  0  0  0
    1.3313   -0.9645    0.7525 C   0  0  0  0  0
   -0.0474   -1.6855    0.0516 S   0  0  0  0  0
    2.3511   -1.8736    0.9314 N   0  0  0  0  0
    3.3119   -1.7434    1.9118 C   0  0  0  0  0
    3.3300   -0.8961    2.7945 O   0  0  0  0  0
    4.3381   -2.8189    1.9140 C   0  0  0  0  0
    4.8650   -3.3201    0.7165 C   0  0  0  0  0
    5.8291   -4.3291    0.7520 C   0  0  0  0  0
    6.2652   -4.8364    1.9768 C   0  0  0  0  0
    5.7487   -4.3304    3.1701 C   0  0  0  0  0
    4.7909   -3.3163    3.1410 C   0  0  0  0  0
    2.1937    1.2988    1.3985 C   0  0  0  0  0
    2.9767    2.1146    1.6687 N   0  0  0  0  0
   -2.6681    1.9024    1.6176 H   0  0  0  0  0
   -2.5974    3.2531    0.4868 H   0  0  0  0  0
   -2.3969    1.6535   -1.4222 H   0  0  0  0  0
   -3.8766    1.3757   -0.5050 H   0  0  0  0  0
   -2.5755   -0.7351   -1.1362 H   0  0  0  0  0
   -2.9791   -0.5798    0.5794 H   0  0  0  0  0
   -0.3941    2.6930    1.6541 H   0  0  0  0  0
   -0.3107    2.7914   -0.1094 H   0  0  0  0  0
    2.2140   -2.7859    0.5134 H   0  0  0  0  0
    4.5584   -2.9132   -0.2435 H   0  0  0  0  0
    6.2511   -4.7125   -0.1740 H   0  0  0  0  0
    7.0193   -5.6198    2.0025 H   0  0  0  0  0
    6.0974   -4.7201    4.1235 H   0  0  0  0  0
    4.3966   -2.9160    4.0729 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  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 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL233000

>  <PubChem CID>
290221

>  <Formula>
C16H14N2OS

>  <Molecular Weight>
282.361000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H14N2OS/c17-10-13-12-8-4-5-9-14(12)20-16(13)18-15(19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)

>  <InChI Key>
OKFHWMLGUMHKFC-UHFFFAOYSA-N

