
 CHEMBL1956437

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.2155   -3.0500    1.5062 C   0  0  0  0  0
    7.0032   -2.7725    2.6594 O   0  0  0  0  0
    7.8755   -1.7271    2.5229 C   0  0  0  0  0
    9.0637   -1.8357    3.2435 C   0  0  0  0  0
   10.0237   -0.8282    3.1700 C   0  0  0  0  0
    9.7928    0.2982    2.3805 C   0  0  0  0  0
    8.5925    0.4355    1.6703 C   0  0  0  0  0
    7.6277   -0.5809    1.7638 C   0  0  0  0  0
    8.3380    1.6803    0.8507 C   0  0  0  0  0
    8.0206    1.3974   -0.6161 C   0  0  0  0  0
    9.2217    0.8291   -1.3444 C   0  0  0  0  0
   10.2995    1.4140   -1.3505 O   0  0  0  0  0
    8.9603   -0.3799   -1.9598 N   0  0  0  0  0
    9.8998   -1.0198   -2.7400 C   0  0  0  0  0
   10.9234   -0.6044   -3.5670 C   0  0  0  0  0
   11.6846   -1.7244   -4.0528 C   0  0  0  0  0
   11.1598   -2.9242   -3.6079 C   0  0  0  0  0
    9.7430   -2.7169   -2.6919 S   0  0  0  0  0
   11.7244   -4.2772   -3.9111 C   0  0  0  0  0
   13.1811   -4.1452   -4.3810 C   0  0  0  0  0
   13.3298   -3.0452   -5.4413 C   0  0  0  0  0
   12.9256   -1.6645   -4.9002 C   0  0  0  0  0
   11.1785    0.7527   -3.9556 C   0  0  0  0  0
   11.3922    1.8207   -4.3659 N   0  0  0  0  0
    5.7506   -4.0304    1.6468 H   0  0  0  0  0
    6.8329   -3.0992    0.6018 H   0  0  0  0  0
    5.4132   -2.3147    1.3920 H   0  0  0  0  0
    9.2456   -2.7130    3.8586 H   0  0  0  0  0
   10.9519   -0.9204    3.7279 H   0  0  0  0  0
   10.5557    1.0734    2.3309 H   0  0  0  0  0
    6.6739   -0.4534    1.2628 H   0  0  0  0  0
    9.2024    2.3534    0.9159 H   0  0  0  0  0
    7.4975    2.2189    1.3060 H   0  0  0  0  0
    7.7626    2.3358   -1.1214 H   0  0  0  0  0
    7.1516    0.7390   -0.7194 H   0  0  0  0  0
    8.2408   -0.9699   -1.5609 H   0  0  0  0  0
   11.6840   -4.9275   -3.0300 H   0  0  0  0  0
   11.1263   -4.7474   -4.7012 H   0  0  0  0  0
   13.8252   -3.9077   -3.5242 H   0  0  0  0  0
   13.5245   -5.1043   -4.7843 H   0  0  0  0  0
   12.7027   -3.2965   -6.3062 H   0  0  0  0  0
   14.3651   -3.0063   -5.7988 H   0  0  0  0  0
   12.7830   -0.9761   -5.7410 H   0  0  0  0  0
   13.7420   -1.2662   -4.2848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956437

>  <PubChem CID>
57392239

>  <Formula>
C19H20N2O2S

>  <Molecular Weight>
340.441000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20N2O2S/c1-23-14-6-4-5-13(11-14)9-10-18(22)21-19-16(12-20)15-7-2-3-8-17(15)24-19/h4-6,11H,2-3,7-10H2,1H3,(H,21,22)

>  <InChI Key>
MOABVINOKVQLKZ-UHFFFAOYSA-N

