
 CHEMBL1956445

 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.1061    0.2516    1.1977 C   0  0  0  0  0
   -3.5314   -1.1211    0.6568 C   0  0  0  0  0
   -2.6172   -2.2429    1.1706 C   0  0  0  0  0
   -1.1810   -1.8283    1.0832 C   0  0  0  0  0
   -0.7271   -0.5327    0.9323 C   0  0  0  0  0
   -1.6774    0.6191    0.7642 C   0  0  0  0  0
    0.7084   -0.4872    0.9326 C   0  0  0  0  0
    1.2770   -1.7437    1.0572 C   0  0  0  0  0
    0.0837   -2.9507    1.2034 S   0  0  0  0  0
    2.6266   -2.0614    1.1113 N   0  0  0  0  0
    3.1859   -3.3288    1.0827 C   0  0  0  0  0
    2.6052   -4.3971    0.9109 O   0  0  0  0  0
    4.7063   -3.3122    1.2628 C   0  0  0  0  0
    5.1924   -2.0057    1.5631 O   0  0  0  0  0
    6.4549   -1.9540    2.0913 C   0  0  0  0  0
    6.7610   -0.7810    2.7847 C   0  0  0  0  0
    8.0074   -0.6241    3.3936 C   0  0  0  0  0
    8.9602   -1.6361    3.2991 C   0  0  0  0  0
    8.6703   -2.7973    2.5852 C   0  0  0  0  0
    7.4221   -2.9550    1.9762 C   0  0  0  0  0
    1.4797    0.7128    0.7969 C   0  0  0  0  0
    2.1211    1.6743    0.6913 N   0  0  0  0  0
   -3.1646    0.2385    2.2936 H   0  0  0  0  0
   -3.8027    1.0224    0.8489 H   0  0  0  0  0
   -3.5033   -1.0985   -0.4402 H   0  0  0  0  0
   -4.5669   -1.3336    0.9459 H   0  0  0  0  0
   -2.8017   -3.1569    0.5947 H   0  0  0  0  0
   -2.8604   -2.4569    2.2190 H   0  0  0  0  0
   -1.3370    1.4872    1.3393 H   0  0  0  0  0
   -1.6851    0.9078   -0.2944 H   0  0  0  0  0
    3.2950   -1.2946    1.1435 H   0  0  0  0  0
    5.1502   -3.6623    0.3242 H   0  0  0  0  0
    4.9245   -4.0070    2.0832 H   0  0  0  0  0
    6.0219    0.0121    2.8653 H   0  0  0  0  0
    8.2323    0.2859    3.9436 H   0  0  0  0  0
    9.9294   -1.5184    3.7770 H   0  0  0  0  0
    9.4175   -3.5828    2.5016 H   0  0  0  0  0
    7.2400   -3.8669    1.4166 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  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 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956445

>  <PubChem CID>
775619

>  <Formula>
C17H16N2O2S

>  <Molecular Weight>
312.387000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC=CC=C3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC=CC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C17H16N2O2S/c18-10-14-13-8-4-5-9-15(13)22-17(14)19-16(20)11-21-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20)

>  <InChI Key>
QHTHSHPGHBEQIG-UHFFFAOYSA-N

