
 CHEMBL3957263

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9613   -5.3367    3.9027 C   0  0  0  0  0
    6.5182   -6.2165    2.7809 C   0  0  0  0  0
    8.0342   -5.9695    2.6040 C   0  0  0  0  0
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    9.9534   -7.4175    3.5459 C   0  0  0  0  0
   10.3024   -8.6485    4.0986 C   0  0  0  0  0
    9.3237   -9.6237    4.3335 C   0  0  0  0  0
    7.9832   -9.3809    4.0141 C   0  0  0  0  0
    7.6404   -8.1530    3.4718 C   0  0  0  0  0
    6.3680   -7.6691    3.0831 N   0  0  0  0  0
    5.2330   -8.4577    2.9770 C   0  0  0  0  0
    5.2325   -9.6838    3.1423 O   0  0  0  0  0
    3.8843   -7.7897    2.6714 C   0  0  0  0  0
    3.8733   -6.9839    1.4350 N   0  0  0  0  0
    4.1807   -7.7692    0.2208 C   0  0  0  0  0
    3.0361   -8.6756   -0.2543 C   0  0  0  0  0
    1.8341   -7.9234   -0.4637 O   0  0  0  0  0
    1.4333   -7.2483    0.7417 C   0  0  0  0  0
    2.5640   -6.3182    1.2518 C   0  0  0  0  0
    0.1750   -6.4282    0.4310 C   0  0  0  0  0
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   -1.6307   -4.2165    0.3330 C   0  0  0  0  0
   -2.4031   -3.0670    0.4034 C   0  0  0  0  0
   -2.6912   -2.4196    1.5519 N   0  0  0  0  0
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   -1.4010   -4.0874    2.7161 C   0  0  0  0  0
    4.8855   -5.4727    4.0311 H   0  0  0  0  0
    6.1318   -4.2780    3.6788 H   0  0  0  0  0
    6.4377   -5.5626    4.8628 H   0  0  0  0  0
    6.0164   -5.9639    1.8450 H   0  0  0  0  0
    8.3768   -5.0392    3.0659 H   0  0  0  0  0
    8.2987   -5.9672    1.5403 H   0  0  0  0  0
   10.7121   -6.6671    3.3464 H   0  0  0  0  0
   11.3416   -8.8590    4.3448 H   0  0  0  0  0
    9.6060  -10.5803    4.7669 H   0  0  0  0  0
    7.2435  -10.1479    4.2128 H   0  0  0  0  0
    3.6295   -7.1726    3.5395 H   0  0  0  0  0
    3.1292   -8.5841    2.6297 H   0  0  0  0  0
    5.1001   -8.3517    0.3448 H   0  0  0  0  0
    4.3951   -7.0450   -0.5766 H   0  0  0  0  0
    3.3065   -9.1299   -1.2128 H   0  0  0  0  0
    2.8392   -9.4886    0.4531 H   0  0  0  0  0
    1.1890   -7.9976    1.5054 H   0  0  0  0  0
    2.7186   -5.5173    0.5169 H   0  0  0  0  0
    2.2656   -5.8176    2.1814 H   0  0  0  0  0
   -0.6057   -7.0805    0.0212 H   0  0  0  0  0
    0.4347   -5.6862   -0.3344 H   0  0  0  0  0
   -1.4647   -4.6729   -0.6337 H   0  0  0  0  0
   -2.8227   -2.6216   -0.4945 H   0  0  0  0  0
   -2.4402   -2.4184    3.5987 H   0  0  0  0  0
   -1.0204   -4.4666    3.6574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  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
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 20 21  1  0  0  0
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 20 48  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3957263

>  <PubChem CID>
134155210

>  <Formula>
C21H25N3O3

>  <Molecular Weight>
367.449000

>  <IUPAC Name>
1-[(2S)-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>
C[C@H]1CC2=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-LPHOPBHVSA-N

