
 CHEMBL322693

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.4353    0.2214    1.6197 C   0  0  0  0  0
    1.7962   -0.0277    0.9526 C   0  0  0  0  0
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    8.6742   -1.2765    0.9080 C   0  0  0  0  0
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    6.9506    2.6477   -1.1129 N   0  0  0  0  0
    7.9393    3.4677   -0.4059 C   0  0  0  0  0
    9.3856    3.1102   -0.7472 C   0  0  0  0  0
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   11.0073    5.3751   -2.1015 C   0  0  0  0  0
   10.8716    8.5595   -3.8302 F   0  0  0  0  0
    0.4411   -0.0809    2.6709 H   0  0  0  0  0
   -0.3513   -0.3564    1.1226 H   0  0  0  0  0
    0.1581    1.2797    1.5712 H   0  0  0  0  0
    2.0295   -1.0934    1.0728 H   0  0  0  0  0
    1.4500    1.3156   -0.7342 H   0  0  0  0  0
    0.8473   -0.3314   -0.9853 H   0  0  0  0  0
    2.5750   -0.0065   -1.0934 H   0  0  0  0  0
    2.6006    1.8844    1.4889 H   0  0  0  0  0
    3.0974   -0.6455    4.4723 H   0  0  0  0  0
    5.2839    1.8325    2.3632 H   0  0  0  0  0
    5.0457    2.6409    0.8079 H   0  0  0  0  0
    7.3938    1.4349    1.4242 H   0  0  0  0  0
    6.3760   -0.4664    2.3425 H   0  0  0  0  0
    4.6962   -1.0482   -0.1078 H   0  0  0  0  0
    4.3795   -1.3580    1.5989 H   0  0  0  0  0
    5.8138   -2.9943    0.2214 H   0  0  0  0  0
    7.4424   -4.6974   -0.4150 H   0  0  0  0  0
    9.8735   -4.2599   -0.2064 H   0  0  0  0  0
   10.6629   -2.0732    0.6568 H   0  0  0  0  0
    9.0483   -0.3351    1.3048 H   0  0  0  0  0
    6.0580    0.7578   -1.2538 H   0  0  0  0  0
    7.7783    0.7063   -0.9304 H   0  0  0  0  0
    7.7903    3.4192    0.6773 H   0  0  0  0  0
    7.7597    4.5212   -0.6582 H   0  0  0  0  0
   10.0575    3.7385   -0.1525 H   0  0  0  0  0
    9.5890    2.0793   -0.4301 H   0  0  0  0  0
   10.6163    2.7102   -2.4588 H   0  0  0  0  0
    8.6718    2.6132   -4.1120 H   0  0  0  0  0
    8.7719    1.3768   -2.8865 H   0  0  0  0  0
    6.8778    3.7735   -2.8685 H   0  0  0  0  0
    6.4505    2.1042   -3.0982 H   0  0  0  0  0
    8.3885    4.8460   -4.2215 H   0  0  0  0  0
    8.9576    7.1427   -4.8605 H   0  0  0  0  0
   12.1413    7.2154   -2.0076 H   0  0  0  0  0
   11.6225    4.8973   -1.3409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
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  9 10  1  0  0  0
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  9 43  1  0  0  0
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 28 29  2  0  0  0
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 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322693

>  <PubChem CID>
501058

>  <Formula>
C27H35FN2O2

>  <Molecular Weight>
438.587000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C(=O)O)N1CC(C(C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1

>  <InChI Key>
AIEWGCAUTFKWHF-SKBVVQJISA-N

