
 CHEMBL552657

 80 84  0  0  0  0  0  0  0  0999 V2000
    1.7976    6.4453   -0.2446 C   0  0  0  0  0
    3.1676    6.0012   -0.7184 C   0  0  0  0  0
    3.5684    4.8068   -0.0305 O   0  0  0  0  0
    3.3089    3.6332   -0.6677 C   0  0  0  0  0
    2.7241    3.5149   -1.7351 O   0  0  0  0  0
    3.8992    2.4805    0.1008 C   0  0  0  0  0
    5.4053    2.3910   -0.1366 C   0  0  0  0  0
    5.7530    2.1268   -1.6192 C   0  0  0  0  0
    7.0941    1.3408   -1.6585 C   0  0  0  0  0
    8.3265    2.2694   -1.7075 C   0  0  0  0  0
    8.5169    2.9394   -3.0717 C   0  0  0  0  0
    8.4548    1.9706   -4.1652 N   0  0  0  0  0
    7.2516    1.1390   -4.1773 C   0  0  0  0  0
    7.1239    0.3772   -2.8605 C   0  0  0  0  0
    9.3887    2.0581   -5.1909 C   0  0  0  0  0
   10.2869    2.9123   -5.1819 O   0  0  0  0  0
    9.3779    1.0150   -6.3282 C   0  0  0  0  0
    8.9047    1.6264   -7.6518 C   0  0  0  0  0
    7.4861    2.1041   -7.6391 C   0  0  0  0  0
    6.3568    1.3403   -7.8615 C   0  0  0  0  0
    5.2612    2.1577   -7.7803 N   0  0  0  0  0
    5.6497    3.4490   -7.5110 C   0  0  0  0  0
    4.8806    4.6079   -7.3498 C   0  0  0  0  0
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   11.1324   -0.6888   -6.8202 C   0  0  0  0  0
   10.2948   -1.5433   -7.1111 O   0  0  0  0  0
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   13.3468   -0.0698   -7.8811 C   0  0  0  0  0
   13.2772   -0.7967   -5.4665 C   0  0  0  0  0
   12.8724   -2.3861   -7.2739 N   0  0  0  0  0
    7.0206    0.6271   -0.3245 C   0  0  0  0  0
    7.7835   -0.4500    0.1109 C   0  0  0  0  0
    7.5830   -0.9399    1.4030 C   0  0  0  0  0
    6.6378   -0.3479    2.2503 C   0  0  0  0  0
    5.8801    0.7408    1.8151 C   0  0  0  0  0
    6.0699    1.2138    0.5235 C   0  0  0  0  0
    1.5160    7.3925   -0.7141 H   0  0  0  0  0
    1.7878    6.5750    0.8425 H   0  0  0  0  0
    1.0379    5.6951   -0.4853 H   0  0  0  0  0
    3.9083    6.7698   -0.4757 H   0  0  0  0  0
    3.1869    5.8699   -1.8062 H   0  0  0  0  0
    3.3868    1.5607   -0.2099 H   0  0  0  0  0
    3.6614    2.6119    1.1630 H   0  0  0  0  0
    5.9063    3.3079    0.1996 H   0  0  0  0  0
    4.9572    1.5189   -2.0736 H   0  0  0  0  0
    5.7889    3.0628   -2.1867 H   0  0  0  0  0
    8.2731    3.0403   -0.9285 H   0  0  0  0  0
    9.2284    1.6794   -1.4909 H   0  0  0  0  0
    7.7383    3.6884   -3.2535 H   0  0  0  0  0
    9.4744    3.4708   -3.0713 H   0  0  0  0  0
    7.2375    0.4282   -5.0005 H   0  0  0  0  0
    6.3952    1.8055   -4.3321 H   0  0  0  0  0
    6.2241   -0.2503   -2.8811 H   0  0  0  0  0
    7.9761   -0.3094   -2.7721 H   0  0  0  0  0
    8.7946    0.1307   -6.0765 H   0  0  0  0  0
    9.0153    0.8825   -8.4528 H   0  0  0  0  0
    9.5638    2.4571   -7.9373 H   0  0  0  0  0
    6.2413    0.2868   -8.0824 H   0  0  0  0  0
    4.3029    1.8654   -7.9132 H   0  0  0  0  0
    3.7982    4.5870   -7.4234 H   0  0  0  0  0
    4.9890    6.7243   -6.9723 H   0  0  0  0  0
    7.4543    6.7798   -6.8125 H   0  0  0  0  0
    8.7819    4.7096   -7.0878 H   0  0  0  0  0
   11.4793    1.2787   -6.2163 H   0  0  0  0  0
   12.8726   -0.1540   -8.8662 H   0  0  0  0  0
   14.4077   -0.3217   -7.9939 H   0  0  0  0  0
   13.2916    0.9838   -7.5854 H   0  0  0  0  0
   12.8046   -1.4607   -4.7328 H   0  0  0  0  0
   13.1519    0.2274   -5.0980 H   0  0  0  0  0
   14.3520   -1.0122   -5.4735 H   0  0  0  0  0
   12.3762   -2.5221   -8.1589 H   0  0  0  0  0
   12.3515   -2.9816   -6.6247 H   0  0  0  0  0
    8.5341   -0.9049   -0.5280 H   0  0  0  0  0
    8.1722   -1.7822    1.7598 H   0  0  0  0  0
    6.5012   -0.7341    3.2573 H   0  0  0  0  0
    5.1656    1.2041    2.4880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
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 14 58  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
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 37 38  2  0  0  0
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 39 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552657

>  <PubChem CID>
44314642

>  <Formula>
C32H40N4O4

>  <Molecular Weight>
544.696000

>  <IUPAC Name>
ethyl 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15

>  <Isomeric SMILES>
CCOC(=O)C[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15

>  <InChI Std. ID>
InChI=1S/C32H40N4O4/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39)/t21-,27-/m1/s1

>  <InChI Key>
MYQAPLQODBOKJG-JIPXPUAJSA-N

