
 SMR000078129

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.1236    4.9722   -2.9796 C   0  0  0  0  0
    4.4647    4.4722   -1.7089 C   0  0  0  0  0
    5.3939    3.6226   -1.0180 O   0  0  0  0  0
    5.7266    3.9789    0.2513 C   0  0  0  0  0
    5.3232    4.9679    0.8466 O   0  0  0  0  0
    6.7136    3.0008    0.8263 C   0  0  0  0  0
    8.1125    3.5760    0.6922 C   0  0  0  0  0
    9.3264    2.3811    1.3476 S   0  0  0  0  0
   10.8584    3.2428    0.9953 C   0  0  0  0  0
   10.7819    4.5970    1.0179 N   0  0  0  0  0
   11.9187    5.2659    0.7842 C   0  0  0  0  0
   13.1466    4.6739    0.5222 C   0  0  0  0  0
   14.2011    5.7235    0.3432 C   0  0  0  0  0
   13.3551    6.9847    0.1123 C   0  0  0  0  0
   12.0311    6.7630    0.8477 C   0  0  0  0  0
   13.2461    3.2855    0.5184 C   0  0  0  0  0
   12.0611    2.5515    0.7620 C   0  0  0  0  0
   12.0881    1.1162    0.7668 C   0  0  0  0  0
   12.1483   -0.0423    0.7563 N   0  0  0  0  0
   14.5478    2.5672    0.2765 C   0  0  0  0  0
   14.8917    1.7585    1.3137 F   0  0  0  0  0
   14.5009    1.7798   -0.8307 F   0  0  0  0  0
   15.6136    3.3930    0.0928 F   0  0  0  0  0
    4.4372    5.6022   -3.5524 H   0  0  0  0  0
    5.4382    4.1322   -3.6077 H   0  0  0  0  0
    6.0233    5.5507   -2.7457 H   0  0  0  0  0
    3.5882    3.8655   -1.9575 H   0  0  0  0  0
    4.1262    5.3196   -1.1041 H   0  0  0  0  0
    6.6135    2.0392    0.3083 H   0  0  0  0  0
    6.4406    2.8273    1.8741 H   0  0  0  0  0
    8.1834    4.5203    1.2426 H   0  0  0  0  0
    8.3408    3.7785   -0.3606 H   0  0  0  0  0
   14.8450    5.5355   -0.5201 H   0  0  0  0  0
   14.8033    5.8120    1.2531 H   0  0  0  0  0
   13.1561    7.0920   -0.9631 H   0  0  0  0  0
   13.8676    7.8958    0.4366 H   0  0  0  0  0
   11.1962    7.2645    0.3515 H   0  0  0  0  0
   12.0970    7.0854    1.8918 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  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  3  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
SMR000078129

>  <PubChem CID>
2961898

>  <Formula>
C15H15F3N2O2S

>  <Molecular Weight>
344.352000

>  <IUPAC Name>
ethyl 3-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]propanoate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CCSC1=NC2=C(CCC2)C(=C1C#N)C(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)CCSC1=NC2=C(CCC2)C(=C1C#N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C15H15F3N2O2S/c1-2-22-12(21)6-7-23-14-10(8-19)13(15(16,17)18)9-4-3-5-11(9)20-14/h2-7H2,1H3

>  <InChI Key>
ACJJLTJHFPFIQK-UHFFFAOYSA-N

