
 CHEMBL159138

 75 80  0  0  0  0  0  0  0  0999 V2000
    3.8204   -2.3176    1.2146 C   0  0  0  0  0
    4.7587   -1.2967    0.5401 C   0  0  0  0  0
    6.2131   -1.6402    0.9811 C   0  0  0  0  0
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    7.3869    0.5483    0.1373 C   0  0  0  0  0
    8.6716    0.8954   -0.1974 N   0  0  0  0  0
    9.5219   -0.1610    0.0124 C   0  0  0  0  0
   10.9119   -0.2444   -0.1439 C   0  0  0  0  0
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   10.7791   -2.5513    0.5941 C   0  0  0  0  0
    9.3890   -2.4500    0.7397 C   0  0  0  0  0
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    4.7129   -2.6123   -1.5127 O   0  0  0  0  0
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    4.3077   -0.0530   -3.0309 C   0  0  0  0  0
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    4.7476    1.4767   -4.8388 O   0  0  0  0  0
    4.3944    0.0601    0.9901 N   0  0  0  0  0
    3.2013    0.6718    0.7518 C   0  0  0  0  0
    2.3262    0.2812   -0.0013 O   0  0  0  0  0
    3.2014    1.8424    1.4163 O   0  0  0  0  0
    2.3592    2.8891    0.8968 C   0  0  0  0  0
    1.8080    3.7171    2.0756 C   0  0  0  0  0
    2.9758    4.2868    2.9045 C   0  0  0  0  0
    3.8628    5.1800    2.0183 C   0  0  0  0  0
    3.0128    6.3412    1.4757 C   0  0  0  0  0
    1.8397    5.7934    0.6418 C   0  0  0  0  0
    0.9671    4.8847    1.5264 C   0  0  0  0  0
    2.3919    4.9668   -0.5329 C   0  0  0  0  0
    3.2353    3.7975    0.0005 C   0  0  0  0  0
    4.4065    4.3651    0.8310 C   0  0  0  0  0
    2.7871   -2.2046    0.8684 H   0  0  0  0  0
    3.8201   -2.1926    2.3038 H   0  0  0  0  0
    4.1208   -3.3485    0.9945 H   0  0  0  0  0
    6.4283   -2.6751    0.6818 H   0  0  0  0  0
    6.2563   -1.6250    2.0805 H   0  0  0  0  0
    6.6144    1.3011    0.0722 H   0  0  0  0  0
    8.9627    1.8073   -0.5223 H   0  0  0  0  0
   11.4979    0.6039   -0.4819 H   0  0  0  0  0
   12.6062   -1.5578    0.0528 H   0  0  0  0  0
   11.2757   -3.4904    0.8244 H   0  0  0  0  0
    8.8209   -3.3096    1.0822 H   0  0  0  0  0
    5.0495    0.4716   -1.2293 H   0  0  0  0  0
    3.2649   -0.3231   -4.8372 H   0  0  0  0  0
    3.8269   -3.4063   -3.8316 H   0  0  0  0  0
    2.1123   -5.1452   -3.4670 H   0  0  0  0  0
   -0.2404   -4.5064   -2.9936 H   0  0  0  0  0
   -0.8631   -2.1070   -2.8511 H   0  0  0  0  0
    0.8503   -0.3604   -3.1727 H   0  0  0  0  0
    5.2052    2.3301   -4.9783 H   0  0  0  0  0
    4.9350    0.4876    1.7313 H   0  0  0  0  0
    1.5204    2.4791    0.3188 H   0  0  0  0  0
    1.1925    3.0784    2.7202 H   0  0  0  0  0
    3.5721    3.4745    3.3365 H   0  0  0  0  0
    2.5828    4.8676    3.7477 H   0  0  0  0  0
    4.6965    5.5736    2.6097 H   0  0  0  0  0
    2.6316    6.9456    2.3076 H   0  0  0  0  0
    3.6349    7.0028    0.8601 H   0  0  0  0  0
    1.2401    6.6269    0.2587 H   0  0  0  0  0
    0.1209    4.4989    0.9450 H   0  0  0  0  0
    0.5456    5.4655    2.3556 H   0  0  0  0  0
    1.5665    4.5866   -1.1464 H   0  0  0  0  0
    3.0044    5.6041   -1.1827 H   0  0  0  0  0
    3.6439    3.2159   -0.8342 H   0  0  0  0  0
    5.0371    5.0015    0.1979 H   0  0  0  0  0
    5.0499    3.5542    1.1941 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 27  1  0  0  0
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  2  3  1  0  0  0
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  4 12  1  0  0  0
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 28 29  2  0  0  0
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 36 37  1  0  0  0
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 37 70  1  0  0  0
 38 39  1  0  0  0
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 40 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL159138

>  <PubChem CID>
44373701

>  <Formula>
C32H35N3O5

>  <Molecular Weight>
541.648000

>  <IUPAC Name>
(Z)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylprop-2-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(=CC3=CC=CC=C3)C(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <InChI Std. ID>
InChI=1S/C32H35N3O5/c1-32(17-24-18-33-26-10-6-5-9-25(24)26,30(38)34-27(29(36)37)16-19-7-3-2-4-8-19)35-31(39)40-28-22-12-20-11-21(14-22)15-23(28)13-20/h2-10,16,18,20-23,28,33H,11-15,17H2,1H3,(H,34,38)(H,35,39)(H,36,37)/b27-16-/t20?,21?,22?,23?,28?,32-/m1/s1

>  <InChI Key>
DEEKFKGSYMOZGO-KFMRBMPRSA-N

