
 CHEMBL81703

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.5920   -0.8669    0.9549 C   0  0  0  0  0
    0.2320   -0.3031    1.4068 C   0  0  0  0  0
   -0.3403    0.7009    0.4902 N   0  0  0  0  0
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    0.6282   -0.7205   -1.3344 C   0  0  0  0  0
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    2.7719   -1.8494   -0.9906 C   0  0  0  0  0
    2.7993   -3.2225   -1.0803 C   0  0  0  0  0
    4.2972   -3.7957   -1.6575 S   0  0  0  0  0
    4.9371   -2.2025   -1.8071 C   0  0  0  0  0
    4.0058   -1.2349   -1.4111 C   0  0  0  0  0
    4.3926    0.1306   -1.4824 C   0  0  0  0  0
    5.6662    0.4849   -1.9348 C   0  0  0  0  0
    6.5582   -0.5012   -2.3164 C   0  0  0  0  0
    6.2217   -1.8500   -2.2625 C   0  0  0  0  0
    7.7767   -0.1496   -2.7490 F   0  0  0  0  0
    0.4691    1.9304    0.3703 C   0  0  0  0  0
    0.5728    2.7247    1.6800 C   0  0  0  0  0
    1.3110    4.0591    1.4551 C   0  0  0  0  0
    1.2980    4.9483    2.6899 C   0  0  0  0  0
    2.4876    5.2510    3.3763 C   0  0  0  0  0
    3.8016    4.7310    2.8544 C   0  0  0  0  0
    3.5876    3.5146    1.9642 C   0  0  0  0  0
    2.6363    3.8194    0.9446 O   0  0  0  0  0
    2.4572    6.0902    4.5022 C   0  0  0  0  0
    1.2438    6.6235    4.9544 C   0  0  0  0  0
    0.0591    6.3058    4.2833 C   0  0  0  0  0
    0.0869    5.4826    3.1566 C   0  0  0  0  0
    1.1585    7.5148    6.1425 C   0  0  0  0  0
    0.1093    7.6745    6.7535 O   0  0  0  0  0
    2.2886    8.1899    6.5122 N   0  0  0  0  0
    1.7882   -1.7874    1.5184 H   0  0  0  0  0
    2.3865   -0.1541    1.2089 H   0  0  0  0  0
   -0.4838   -1.1332    1.4922 H   0  0  0  0  0
    0.3133    0.0928    2.4248 H   0  0  0  0  0
   -0.8022    0.8464   -1.5750 H   0  0  0  0  0
   -1.4137   -0.5853   -0.7832 H   0  0  0  0  0
    0.6514   -0.9412   -2.3983 H   0  0  0  0  0
    2.0113   -3.9215   -0.8344 H   0  0  0  0  0
    3.6932    0.9098   -1.1871 H   0  0  0  0  0
    5.9597    1.5285   -1.9920 H   0  0  0  0  0
    6.9382   -2.6044   -2.5688 H   0  0  0  0  0
   -0.0159    2.5859   -0.3652 H   0  0  0  0  0
    1.4711    1.7171   -0.0182 H   0  0  0  0  0
    1.1037    2.1355    2.4351 H   0  0  0  0  0
   -0.4358    2.9069    2.0701 H   0  0  0  0  0
    0.7959    4.6120    0.6592 H   0  0  0  0  0
    4.2696    5.5346    2.2730 H   0  0  0  0  0
    4.4698    4.4666    3.6813 H   0  0  0  0  0
    4.5291    3.2483    1.4726 H   0  0  0  0  0
    3.2652    2.6399    2.5396 H   0  0  0  0  0
    3.3844    6.3035    5.0263 H   0  0  0  0  0
   -0.8906    6.7083    4.6312 H   0  0  0  0  0
   -0.8472    5.2646    2.6423 H   0  0  0  0  0
    3.0938    8.2810    5.9111 H   0  0  0  0  0
    2.1784    8.8671    7.2564 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
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 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
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 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81703

>  <PubChem CID>
44460810

>  <Formula>
C25H25FN2O2S

>  <Molecular Weight>
436.545000

>  <IUPAC Name>
1-[2-[4-(6-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC=C1C2=CSC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <Isomeric SMILES>
C1CN(CC=C1C2=CSC3=C2C=CC(=C3)F)CCC4C5=C(CCO4)C=C(C=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H25FN2O2S/c26-19-2-4-21-22(15-31-24(21)14-19)16-5-9-28(10-6-16)11-7-23-20-3-1-18(25(27)29)13-17(20)8-12-30-23/h1-5,13-15,23H,6-12H2,(H2,27,29)

>  <InChI Key>
ADEBGCBREGNKQR-UHFFFAOYSA-N

