
 CHEMBL3963147

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.4357   -1.0271    0.0440 C   0  0  0  0  0
    3.2661   -2.1709   -0.9662 C   0  0  0  0  0
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    2.8808   -5.3404    0.5184 N   0  0  0  0  0
    3.4825   -6.5986    0.0117 C   0  0  0  0  0
    4.0881   -7.4877    1.1087 C   0  0  0  0  0
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    0.3663   -7.6712    3.0437 O   0  0  0  0  0
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   -3.7875  -10.1555    3.5107 C   0  0  0  0  0
    3.6015   -1.3953    1.0592 H   0  0  0  0  0
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    2.3555   -2.1814   -2.9529 H   0  0  0  0  0
    4.3258   -0.6205   -4.7846 H   0  0  0  0  0
    6.6070   -1.2904   -5.5207 H   0  0  0  0  0
    7.9527   -2.8543   -4.1448 H   0  0  0  0  0
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    3.3911   -3.4791    1.3780 H   0  0  0  0  0
    4.4806   -4.7605    1.8379 H   0  0  0  0  0
    4.2207   -6.4038   -0.7727 H   0  0  0  0  0
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    3.3344   -6.1228    3.2399 H   0  0  0  0  0
    1.0903   -6.2122    1.1216 H   0  0  0  0  0
    1.5252   -4.8033    2.0678 H   0  0  0  0  0
    1.1379   -6.1897    4.2778 H   0  0  0  0  0
    1.9274   -7.8004    4.4059 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3963147

>  <PubChem CID>
134152286

>  <Formula>
C22H27N3O3

>  <Molecular Weight>
381.476000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H27N3O3/c1-16-7-8-23-21(11-16)28-15-19-13-24(9-10-27-19)14-22(26)25-17(2)12-18-5-3-4-6-20(18)25/h3-8,11,17,19H,9-10,12-15H2,1-2H3/t17?,19-/m0/s1

>  <InChI Key>
ZGWKETCDELPQRC-NNBQYGFHSA-N

