
 CHEMBL3957983

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.5342   -1.5670    0.7219 C   0  0  0  0  0
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    6.5987   -2.9820   -1.3300 C   0  0  0  0  0
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    5.6957   -4.6357    0.2910 C   0  0  0  0  0
    6.6937   -5.3629    0.3181 O   0  0  0  0  0
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    3.4709   -5.8138    0.3047 N   0  0  0  0  0
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    3.1973   -8.5231    1.4278 O   0  0  0  0  0
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    2.3173   -6.2373    1.1480 C   0  0  0  0  0
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    3.5122   -3.0402   -0.4883 H   0  0  0  0  0
    4.3792   -0.6433   -1.6828 H   0  0  0  0  0
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    1.5239   -6.5637    0.4623 H   0  0  0  0  0
    1.9140   -5.3718    1.6872 H   0  0  0  0  0
    1.7210   -8.7447    3.4932 H   0  0  0  0  0
    0.6480   -8.2755    2.1565 H   0  0  0  0  0
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   -0.1213   -9.4172    4.3578 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  2 10  1  0  0  0
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  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3957983

>  <PubChem CID>
134155531

>  <Formula>
C21H25N3O3

>  <Molecular Weight>
367.449000

>  <IUPAC Name>
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(2S)-2-(pyridin-4-yloxymethyl)morpholin-4-yl]ethanone

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC2=CC=CC=C2N1C(=O)CN3CCOC(C3)COC4=CC=NC=C4

>  <Isomeric SMILES>
CC1CC2=CC=CC=C2N1C(=O)CN3CCO[C@@H](C3)COC4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C21H25N3O3/c1-16-12-17-4-2-3-5-20(17)24(16)21(25)14-23-10-11-26-19(13-23)15-27-18-6-8-22-9-7-18/h2-9,16,19H,10-15H2,1H3/t16?,19-/m0/s1

>  <InChI Key>
IZLYGFLPNZLQKP-CVMIBEPCSA-N

