
 CHEMBL3262553

 70 74  0  0  0  0  0  0  0  0999 V2000
    5.2688    6.1509   -1.9593 C   0  0  0  0  0
    3.9713    5.8852   -2.7165 C   0  0  0  0  0
    3.1045    4.7654   -2.1346 C   0  0  0  0  0
    3.7638    3.4234   -2.0512 C   0  0  0  0  0
    4.2772    2.6449   -3.0786 C   0  0  0  0  0
    4.8093    1.3973   -2.7558 C   0  0  0  0  0
    4.7935    0.9409   -1.4298 C   0  0  0  0  0
    4.2612    1.7335   -0.4061 C   0  0  0  0  0
    3.7756    2.9895   -0.7251 C   0  0  0  0  0
    3.2348    3.9930    0.1142 N   0  0  0  0  0
    2.7176    5.0398   -0.6728 C   0  0  0  0  0
    2.0727    6.0153   -0.3207 O   0  0  0  0  0
    3.1697    3.8697    1.5853 C   0  0  0  0  0
    4.5469    3.6725    2.2440 C   0  0  0  0  0
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    4.7048    6.0271    2.9830 N   0  0  0  0  0
    3.3656    6.2883    2.4159 C   0  0  0  0  0
    2.4899    5.0298    2.3353 C   0  0  0  0  0
    5.4908    7.2817    2.9571 C   0  0  0  0  0
    6.8662    7.1685    3.6326 C   0  0  0  0  0
    7.6680    8.4748    3.6019 C   0  0  0  0  0
    7.0816    9.5717    4.4919 C   0  0  0  0  0
    8.0012   10.7656    4.5752 C   0  0  0  0  0
    7.9040   11.8095    3.6513 C   0  0  0  0  0
    8.7600   12.9150    3.7347 C   0  0  0  0  0
    9.7478   13.0076    4.7308 C   0  0  0  0  0
    9.8454   11.9376    5.6375 C   0  0  0  0  0
    8.9858   10.8353    5.5646 C   0  0  0  0  0
   10.6435   14.1837    4.8265 C   0  0  0  0  0
   11.1531   14.8158    3.6777 C   0  0  0  0  0
   11.9913   15.9325    3.7696 C   0  0  0  0  0
   12.3469   16.4375    5.0164 C   0  0  0  0  0
   11.8618   15.8295    6.1694 C   0  0  0  0  0
   11.0165   14.7190    6.0737 C   0  0  0  0  0
    5.8210    6.9646   -2.4406 H   0  0  0  0  0
    5.9178    5.2701   -1.9487 H   0  0  0  0  0
    5.0743    6.4513   -0.9254 H   0  0  0  0  0
    4.2180    5.6533   -3.7596 H   0  0  0  0  0
    3.3889    6.8148   -2.7295 H   0  0  0  0  0
    2.1742    4.6657   -2.7068 H   0  0  0  0  0
    4.2657    2.9907   -4.1074 H   0  0  0  0  0
    5.2262    0.7673   -3.5384 H   0  0  0  0  0
    5.1964   -0.0429   -1.1971 H   0  0  0  0  0
    4.2333    1.3397    0.6029 H   0  0  0  0  0
    2.5674    2.9693    1.7665 H   0  0  0  0  0
    5.1362    2.8852    1.7715 H   0  0  0  0  0
    4.3980    3.3459    3.2830 H   0  0  0  0  0
    6.3268    4.7016    2.7197 H   0  0  0  0  0
    5.5969    5.2562    1.2105 H   0  0  0  0  0
    2.8432    7.0162    3.0493 H   0  0  0  0  0
    3.4709    6.7505    1.4299 H   0  0  0  0  0
    2.2797    4.6988    3.3622 H   0  0  0  0  0
    1.5127    5.2666    1.9016 H   0  0  0  0  0
    4.9156    8.0524    3.4837 H   0  0  0  0  0
    5.6224    7.6289    1.9236 H   0  0  0  0  0
    7.4761    6.4192    3.1164 H   0  0  0  0  0
    6.7487    6.8281    4.6684 H   0  0  0  0  0
    7.7520    8.8331    2.5679 H   0  0  0  0  0
    8.6905    8.2483    3.9316 H   0  0  0  0  0
    6.9020    9.1837    5.5025 H   0  0  0  0  0
    6.1057    9.8975    4.1136 H   0  0  0  0  0
    7.1560   11.7774    2.8624 H   0  0  0  0  0
    8.6319   13.7184    3.0124 H   0  0  0  0  0
   10.6063   11.9445    6.4150 H   0  0  0  0  0
    9.0946   10.0307    6.2886 H   0  0  0  0  0
   10.9100   14.4354    2.6879 H   0  0  0  0  0
   12.3671   16.4034    2.8651 H   0  0  0  0  0
   13.0000   17.3030    5.0890 H   0  0  0  0  0
   12.1345   16.2195    7.1466 H   0  0  0  0  0
   10.6376   14.2810    6.9946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
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  8 44  1  0  0  0
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 11 12  2  0  0  0
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 23 24  2  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262553

>  <PubChem CID>
90655970

>  <Formula>
C31H36N2O

>  <Molecular Weight>
452.642000

>  <IUPAC Name>
3-ethyl-1-[1-[4-(4-phenylphenyl)butyl]piperidin-4-yl]-3H-indol-2-one

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCCCC4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCCCC4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H36N2O/c1-2-28-29-13-6-7-14-30(29)33(31(28)34)27-19-22-32(23-20-27)21-9-8-10-24-15-17-26(18-16-24)25-11-4-3-5-12-25/h3-7,11-18,27-28H,2,8-10,19-23H2,1H3

>  <InChI Key>
ATGGZTWGPMWHPU-UHFFFAOYSA-N

