
 CHEMBL3104220

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.4343   -2.5601   -0.8744 C   0  0  0  0  0
    5.6514   -1.2939   -1.0012 C   0  0  0  0  0
    6.1069   -0.1004   -0.5867 C   0  0  0  0  0
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    4.1402    1.0754   -1.1560 O   0  0  0  0  0
    5.9423    2.3792   -0.5175 N   0  0  0  0  0
    5.1346    3.6209   -0.6626 C   0  0  0  0  0
    5.9037    4.8037   -1.2781 C   0  0  0  0  0
    5.0229    6.0503   -1.3629 C   0  0  0  0  0
    4.4356    6.4395   -0.0732 N   0  0  0  0  0
    3.6284    5.3317    0.4608 C   0  0  0  0  0
    4.3949    4.0160    0.6262 C   0  0  0  0  0
    5.4594    6.9431    0.8582 C   0  0  0  0  0
    4.8926    7.6767    2.0546 C   0  0  0  0  0
    4.4303    8.9946    1.9267 C   0  0  0  0  0
    3.9271    9.6804    3.0337 C   0  0  0  0  0
    3.8692    9.0525    4.2766 C   0  0  0  0  0
    4.3156    7.7397    4.4147 C   0  0  0  0  0
    4.8274    7.0557    3.3107 C   0  0  0  0  0
    7.3199    2.4918   -0.1643 C   0  0  0  0  0
    8.3152    2.0417   -1.0482 C   0  0  0  0  0
    9.6426    2.1143   -0.6528 C   0  0  0  0  0
    9.9878    2.6427    0.5914 C   0  0  0  0  0
   11.4593    2.5626    0.8339 C   0  0  0  0  0
   11.9749    2.0609   -0.5184 C   0  0  0  0  0
   10.8028    1.7008   -1.3353 N   0  0  0  0  0
   10.8416    1.0948   -2.5774 C   0  0  0  0  0
    9.8554    0.7998   -3.2514 O   0  0  0  0  0
   12.2236    0.7743   -3.0954 C   0  0  0  0  0
    9.0248    3.1092    1.4682 C   0  0  0  0  0
    7.6865    3.0310    1.0823 C   0  0  0  0  0
    6.4823   -3.0640   -1.8450 H   0  0  0  0  0
    5.9543   -3.2336   -0.1588 H   0  0  0  0  0
    7.4623   -2.3788   -0.5428 H   0  0  0  0  0
    4.6772   -1.3677   -1.4805 H   0  0  0  0  0
    7.0663   -0.0408   -0.0933 H   0  0  0  0  0
    4.3472    3.3892   -1.3943 H   0  0  0  0  0
    6.2442    4.5328   -2.2854 H   0  0  0  0  0
    6.8052    5.0418   -0.7047 H   0  0  0  0  0
    5.6004    6.8834   -1.7821 H   0  0  0  0  0
    4.2111    5.8729   -2.0807 H   0  0  0  0  0
    3.1654    5.6101    1.4142 H   0  0  0  0  0
    2.7836    5.1634   -0.2203 H   0  0  0  0  0
    5.0813    4.1172    1.4680 H   0  0  0  0  0
    3.6933    3.2208    0.9071 H   0  0  0  0  0
    6.1053    7.6619    0.3342 H   0  0  0  0  0
    6.1345    6.1504    1.2021 H   0  0  0  0  0
    4.4626    9.4903    0.9588 H   0  0  0  0  0
    3.5764   10.7032    2.9242 H   0  0  0  0  0
    3.4716    9.5851    5.1363 H   0  0  0  0  0
    4.2630    7.2474    5.3819 H   0  0  0  0  0
    5.1701    6.0316    3.4338 H   0  0  0  0  0
    8.0396    1.6451   -2.0200 H   0  0  0  0  0
   11.8907    3.5328    1.0952 H   0  0  0  0  0
   11.6739    1.8374    1.6259 H   0  0  0  0  0
   12.5293    2.8469   -1.0443 H   0  0  0  0  0
   12.6350    1.1952   -0.4011 H   0  0  0  0  0
   12.6988    0.0248   -2.4570 H   0  0  0  0  0
   12.8347    1.6793   -3.1413 H   0  0  0  0  0
   12.1473    0.3651   -4.1073 H   0  0  0  0  0
    9.2939    3.5010    2.4441 H   0  0  0  0  0
    6.9344    3.3453    1.7958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
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 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 21  2  0  0  0
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 24 25  1  0  0  0
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 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
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 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104220

>  <PubChem CID>
76335552

>  <Formula>
C26H31N3O2

>  <Molecular Weight>
417.553000

>  <IUPAC Name>
(E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)but-2-enamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC=CC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC4=C(CCN4C(=O)C)C=C3

>  <Isomeric SMILES>
C/C=C/C(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC4=C(CCN4C(=O)C)C=C3

>  <InChI Std. ID>
InChI=1S/C26H31N3O2/c1-3-7-26(31)29(24-11-10-22-12-17-28(20(2)30)25(22)18-24)23-13-15-27(16-14-23)19-21-8-5-4-6-9-21/h3-11,18,23H,12-17,19H2,1-2H3/b7-3+

>  <InChI Key>
BGOBWXKUOQUIBQ-XVNBXDOJSA-N

