
 CHEMBL2172132

 90 94  0  0  0  0  0  0  0  0999 V2000
    0.1574    6.8378    8.3211 C   0  0  0  0  0
    1.2777    5.8792    7.9586 C   0  0  0  0  0
    2.2763    6.5684    7.1942 O   0  0  0  0  0
    2.0137    6.7273    5.8695 C   0  0  0  0  0
    1.0433    6.2389    5.3017 O   0  0  0  0  0
    2.9414    7.5365    5.2451 N   0  0  0  0  0
    2.8653    7.7264    3.8021 C   0  0  0  0  0
    3.2937    9.1380    3.3759 C   0  0  0  0  0
    4.5369    9.5892    4.0170 N   0  0  0  0  0
    4.5927    9.3746    5.4688 C   0  0  0  0  0
    4.1994    7.9476    5.8695 C   0  0  0  0  0
    5.3990   10.5455    3.4790 C   0  0  0  0  0
    6.1697   11.1916    4.1962 O   0  0  0  0  0
    5.3808   10.7772    1.9503 C   0  0  0  0  0
    4.2875   11.7592    1.5248 C   0  0  0  0  0
    4.1951   11.8598    0.0044 C   0  0  0  0  0
    3.1268   12.7235   -0.3595 O   0  0  0  0  0
    6.6859   11.2735    1.5297 N   0  0  0  0  0
    7.6521   10.4434    1.0185 C   0  0  0  0  0
    7.4755    9.2410    0.8378 O   0  0  0  0  0
    8.8843   11.1282    0.6032 C   0  0  0  0  0
    9.1432   12.4231    0.8537 N   0  0  0  0  0
   10.3148   12.6920    0.1850 N   0  0  0  0  0
   10.7787   11.5553   -0.4809 C   0  0  0  0  0
    9.9004   10.5429   -0.1718 C   0  0  0  0  0
   11.8801   11.5488   -1.2400 O   0  0  0  0  0
   11.7952   10.7172   -2.3899 C   0  0  0  0  0
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   14.0264   11.4466   -2.9993 O   0  0  0  0  0
   13.0543    9.8632   -4.3375 N   0  0  0  0  0
   14.2346    9.6626   -5.1506 C   0  0  0  0  0
   14.1141    8.2111   -5.5787 C   0  0  0  0  0
   12.6123    8.0188   -5.7681 C   0  0  0  0  0
   11.9702    8.9646   -4.7432 C   0  0  0  0  0
   10.7749    9.7080   -5.3814 C   0  0  0  0  0
   10.7719   10.9142   -5.6239 O   0  0  0  0  0
    9.6844    8.8912   -5.6276 N   0  0  0  0  0
    8.4299    9.4127   -6.1999 C   0  0  0  0  0
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    7.3342    8.3350   -6.3704 C   0  0  0  0  0
   10.8539   14.0188    0.1925 C   0  0  0  0  0
   10.3023   14.9803    1.0554 C   0  0  0  0  0
   10.8099   16.2838    1.0852 C   0  0  0  0  0
   11.8616   16.6459    0.2481 C   0  0  0  0  0
   12.4107   15.7051   -0.6179 C   0  0  0  0  0
   11.9144   14.3977   -0.6444 C   0  0  0  0  0
   -0.5582    6.3647    8.9989 H   0  0  0  0  0
   -0.3796    7.1693    7.4262 H   0  0  0  0  0
    0.5607    7.7367    8.7985 H   0  0  0  0  0
    0.9045    4.9977    7.4252 H   0  0  0  0  0
    1.7644    5.5228    8.8724 H   0  0  0  0  0
    1.8514    7.5291    3.4377 H   0  0  0  0  0
    3.5283    6.9814    3.3480 H   0  0  0  0  0
    3.3711    9.1713    2.2879 H   0  0  0  0  0
    2.5206    9.8590    3.6708 H   0  0  0  0  0
    5.5970    9.5879    5.8502 H   0  0  0  0  0
    3.9037   10.0967    5.9235 H   0  0  0  0  0
    4.9633    7.2378    5.5283 H   0  0  0  0  0
    4.1503    7.8764    6.9597 H   0  0  0  0  0
    5.2217    9.8074    1.4662 H   0  0  0  0  0
    4.4794   12.7559    1.9432 H   0  0  0  0  0
    3.3102   11.4680    1.9236 H   0  0  0  0  0
    4.0226   10.8802   -0.4541 H   0  0  0  0  0
    5.1148   12.2755   -0.4198 H   0  0  0  0  0
    2.2934   12.2401   -0.2339 H   0  0  0  0  0
    7.0095   12.1876    1.8403 H   0  0  0  0  0
    9.9389    9.5147   -0.5013 H   0  0  0  0  0
   10.9523   11.0535   -3.0022 H   0  0  0  0  0
   11.6457    9.6807   -2.0690 H   0  0  0  0  0
   15.1568    9.8651   -4.5988 H   0  0  0  0  0
   14.1701   10.3392   -6.0097 H   0  0  0  0  0
   14.6881    7.9849   -6.4813 H   0  0  0  0  0
   14.4673    7.5538   -4.7744 H   0  0  0  0  0
   12.3296    8.2821   -6.7940 H   0  0  0  0  0
   12.3139    6.9788   -5.6004 H   0  0  0  0  0
   11.6207    8.4131   -3.8638 H   0  0  0  0  0
    9.7600    7.9069   -5.4003 H   0  0  0  0  0
    8.0704   10.3066   -5.6755 H   0  0  0  0  0
    9.1882    8.9451   -8.2529 H   0  0  0  0  0
    8.4974   10.5814   -8.1138 H   0  0  0  0  0
    6.2183    9.6804   -7.7377 H   0  0  0  0  0
    6.8357    8.2163   -8.5476 H   0  0  0  0  0
    6.5149    8.3821   -5.6471 H   0  0  0  0  0
    7.7046    7.3048   -6.4180 H   0  0  0  0  0
    9.4830   14.7284    1.7252 H   0  0  0  0  0
   10.3829   17.0163    1.7649 H   0  0  0  0  0
   12.2544   17.6592    0.2676 H   0  0  0  0  0
   13.2282   15.9826   -1.2793 H   0  0  0  0  0
   12.3796   13.7185   -1.3505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
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  7  8  1  0  0  0
  7 53  1  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 42 43  2  0  0  0
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 47 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172132

>  <PubChem CID>
44129058

>  <Formula>
C32H43N7O8

>  <Molecular Weight>
653.737000

>  <IUPAC Name>
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCO)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCO)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCC[C@H]3C(=O)NC4CCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H43N7O8/c1-2-46-32(45)37-17-15-36(16-18-37)31(44)24(13-19-40)34-29(42)25-20-28(39(35-25)23-10-4-3-5-11-23)47-21-27(41)38-14-7-12-26(38)30(43)33-22-8-6-9-22/h3-5,10-11,20,22,24,26,40H,2,6-9,12-19,21H2,1H3,(H,33,43)(H,34,42)/t24-,26-/m0/s1

>  <InChI Key>
ARBAHZWLLWIEGT-AHWVRZQESA-N

