
 CHEMBL1956436

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6967   -2.8304   -7.3300 C   0  0  0  0  0
    7.4100   -2.2456   -5.9787 C   0  0  0  0  0
    6.2670   -2.6157   -5.2623 C   0  0  0  0  0
    5.9888   -2.0350   -4.0224 C   0  0  0  0  0
    6.8430   -1.0644   -3.4855 C   0  0  0  0  0
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    8.2676   -1.2808   -5.4386 C   0  0  0  0  0
    6.5415   -0.4300   -2.1497 C   0  0  0  0  0
    7.0831   -1.2399   -0.9776 C   0  0  0  0  0
    8.5918   -1.1448   -0.8871 C   0  0  0  0  0
    9.1413   -0.1021   -0.5468 O   0  0  0  0  0
    9.2369   -2.3001   -1.2752 N   0  0  0  0  0
   10.5999   -2.4701   -1.1536 C   0  0  0  0  0
   11.5756   -1.9802   -0.3082 C   0  0  0  0  0
   12.8799   -2.4584   -0.6862 C   0  0  0  0  0
   12.8129   -3.3197   -1.7658 C   0  0  0  0  0
   11.2179   -3.5800   -2.2924 S   0  0  0  0  0
   13.9888   -3.9565   -2.4414 C   0  0  0  0  0
   15.2474   -3.8457   -1.5664 C   0  0  0  0  0
   15.3823   -2.4574   -0.9251 C   0  0  0  0  0
   14.1865   -2.1375   -0.0155 C   0  0  0  0  0
   11.3471   -1.1668    0.8516 C   0  0  0  0  0
   11.2357   -0.5622    1.8395 N   0  0  0  0  0
    7.0473   -3.6861   -7.5421 H   0  0  0  0  0
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    6.9368    0.5935   -2.1322 H   0  0  0  0  0
    6.7656   -2.2875   -1.0323 H   0  0  0  0  0
    6.6857   -0.8394   -0.0370 H   0  0  0  0  0
    8.7653   -2.9080   -1.9364 H   0  0  0  0  0
   13.7936   -5.0111   -2.6661 H   0  0  0  0  0
   14.1665   -3.4421   -3.3941 H   0  0  0  0  0
   15.2098   -4.6030   -0.7728 H   0  0  0  0  0
   16.1333   -4.0643   -2.1735 H   0  0  0  0  0
   15.4547   -1.7007   -1.7169 H   0  0  0  0  0
   16.3090   -2.4024   -0.3429 H   0  0  0  0  0
   14.2235   -1.0804    0.2701 H   0  0  0  0  0
   14.2607   -2.7308    0.9046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
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  8 31  1  0  0  0
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  9 33  1  0  0  0
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 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956436

>  <PubChem CID>
16644244

>  <Formula>
C19H20N2OS

>  <Molecular Weight>
324.442000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20N2OS/c1-13-6-8-14(9-7-13)10-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)23-19/h6-9H,2-5,10-11H2,1H3,(H,21,22)

>  <InChI Key>
JLIAFBWUJUWJGZ-UHFFFAOYSA-N

