
 CHEMBL3936595

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.5651    3.0698    2.4967 C   0  0  0  0  0
   -1.8350    3.0764    1.6366 C   0  0  0  0  0
   -2.8852    2.3648    2.3859 N   0  0  0  0  0
   -2.3953    2.0915    3.6777 C   0  0  0  0  0
   -3.0366    1.4976    4.7515 C   0  0  0  0  0
   -2.3264    1.3250    5.9444 C   0  0  0  0  0
   -0.9924    1.7428    6.0491 C   0  0  0  0  0
   -0.3500    2.3355    4.9621 C   0  0  0  0  0
   -1.0655    2.5030    3.7849 C   0  0  0  0  0
   -4.1653    2.0933    1.9327 C   0  0  0  0  0
   -5.0588    1.5956    2.6241 O   0  0  0  0  0
   -4.4638    2.4003    0.4563 C   0  0  0  0  0
   -4.4193    3.8453    0.1337 N   0  0  0  0  0
   -5.3833    4.6131    0.9554 C   0  0  0  0  0
   -5.3997    6.0917    0.5403 C   0  0  0  0  0
   -5.7572    6.2323   -0.8388 O   0  0  0  0  0
   -4.8125    5.5389   -1.6803 C   0  0  0  0  0
   -4.7575    4.0439   -1.2956 C   0  0  0  0  0
   -5.2776    5.6920   -3.1369 C   0  0  0  0  0
   -5.0284    7.0372   -3.5670 O   0  0  0  0  0
   -5.4340    7.3591   -4.8297 C   0  0  0  0  0
   -6.2823    6.6283   -5.6520 C   0  0  0  0  0
   -6.6464    7.0061   -6.9029 N   0  0  0  0  0
   -6.1466    8.1775   -7.3506 C   0  0  0  0  0
   -5.3024    8.9847   -6.6074 C   0  0  0  0  0
   -4.9477    8.5659   -5.3273 C   0  0  0  0  0
    0.1995    2.4188    2.0609 H   0  0  0  0  0
   -0.1628    4.0797    2.6212 H   0  0  0  0  0
   -1.6689    2.5982    0.6660 H   0  0  0  0  0
   -2.1672    4.1062    1.4657 H   0  0  0  0  0
   -4.0667    1.1638    4.6930 H   0  0  0  0  0
   -2.8153    0.8595    6.7966 H   0  0  0  0  0
   -0.4551    1.5979    6.9836 H   0  0  0  0  0
    0.6857    2.6504    5.0386 H   0  0  0  0  0
   -5.4513    1.9801    0.2235 H   0  0  0  0  0
   -3.7344    1.8507   -0.1509 H   0  0  0  0  0
   -5.1111    4.5611    2.0150 H   0  0  0  0  0
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   -6.1447    6.6341    1.1314 H   0  0  0  0  0
   -4.4264    6.5672    0.7150 H   0  0  0  0  0
   -3.8295    6.0110   -1.5549 H   0  0  0  0  0
   -5.7313    3.5828   -1.5106 H   0  0  0  0  0
   -4.0055    3.5431   -1.9180 H   0  0  0  0  0
   -6.3519    5.4761   -3.1881 H   0  0  0  0  0
   -4.7186    5.0066   -3.7861 H   0  0  0  0  0
   -6.7290    5.6906   -5.3412 H   0  0  0  0  0
   -6.4538    8.4600   -8.3533 H   0  0  0  0  0
   -4.9293    9.9182   -7.0127 H   0  0  0  0  0
   -4.2889    9.1781   -4.7174 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
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 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3936595

>  <PubChem CID>
71062889

>  <Formula>
C20H23N3O3

>  <Molecular Weight>
353.422000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3CCOC(C3)COC4=CN=CC=C4

>  <Isomeric SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3CCO[C@@H](C3)COC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H23N3O3/c24-20(23-9-7-16-4-1-2-6-19(16)23)14-22-10-11-25-18(13-22)15-26-17-5-3-8-21-12-17/h1-6,8,12,18H,7,9-11,13-15H2/t18-/m0/s1

>  <InChI Key>
XYHRHHHLNLGIRG-SFHVURJKSA-N

