
 CHEMBL1632048

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0980   -0.7211    1.4135 C   0  0  0  0  0
    3.3354   -0.0796    0.7875 C   0  0  0  0  0
    3.5312   -0.5940   -0.6378 C   0  0  0  0  0
    3.2310    1.4478    0.8031 C   0  0  0  0  0
    2.2330    2.0320    1.2075 O   0  0  0  0  0
    4.3918    2.0637    0.3806 N   0  0  0  0  0
    4.5421    3.4276    0.2500 C   0  0  0  0  0
    3.7061    4.5115    0.0688 C   0  0  0  0  0
    4.4517    5.7459    0.0448 C   0  0  0  0  0
    5.8086    5.5249    0.1875 C   0  0  0  0  0
    6.1901    3.8745    0.2916 S   0  0  0  0  0
    6.8668    6.5851    0.1877 C   0  0  0  0  0
    6.2402    7.9748    0.3780 C   0  0  0  0  0
    4.9796    8.1519   -0.4792 C   0  0  0  0  0
    3.8914    7.1343   -0.1021 C   0  0  0  0  0
    2.2884    4.4639   -0.1532 C   0  0  0  0  0
    1.1542    4.5265   -0.4030 N   0  0  0  0  0
    1.9671   -0.3846    2.4478 H   0  0  0  0  0
    2.1863   -1.8125    1.4243 H   0  0  0  0  0
    1.1887   -0.4583    0.8615 H   0  0  0  0  0
    4.2065   -0.3592    1.3936 H   0  0  0  0  0
    2.7104   -0.2733   -1.2890 H   0  0  0  0  0
    3.5753   -1.6881   -0.6556 H   0  0  0  0  0
    4.4626   -0.2191   -1.0747 H   0  0  0  0  0
    5.2493    1.5257    0.3764 H   0  0  0  0  0
    7.6013    6.4063    0.9813 H   0  0  0  0  0
    7.3997    6.5561   -0.7707 H   0  0  0  0  0
    5.9776    8.1180    1.4341 H   0  0  0  0  0
    6.9775    8.7451    0.1252 H   0  0  0  0  0
    5.2453    8.0308   -1.5373 H   0  0  0  0  0
    4.5861    9.1678   -0.3618 H   0  0  0  0  0
    3.1034    7.1544   -0.8631 H   0  0  0  0  0
    3.4362    7.4268    0.8524 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1632048

>  <PubChem CID>
729610

>  <Formula>
C13H16N2OS

>  <Molecular Weight>
248.344000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <Isomeric SMILES>
CC(C)C(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <InChI Std. ID>
InChI=1S/C13H16N2OS/c1-8(2)12(16)15-13-10(7-14)9-5-3-4-6-11(9)17-13/h8H,3-6H2,1-2H3,(H,15,16)

>  <InChI Key>
WEQBJUFKTHOGLQ-UHFFFAOYSA-N

