
 CHEMBL123316

 84 87  0  0  0  0  0  0  0  0999 V2000
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    7.3779    1.6128   -1.8572 N   0  0  0  0  0
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    5.5152    2.8050   -1.6532 O   0  0  0  0  0
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    7.7206    4.2812    0.1487 N   0  0  0  0  0
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    6.6228   -0.1050    0.1081 H   0  0  0  0  0
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    9.7252    0.6821   -6.1356 H   0  0  0  0  0
   12.1177    1.1888   -5.7354 H   0  0  0  0  0
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   11.3442    1.5961   -1.5358 H   0  0  0  0  0
    6.9472    1.3577   -2.7343 H   0  0  0  0  0
    7.6310    2.2560    0.7238 H   0  0  0  0  0
    6.0886    3.0798    0.8185 H   0  0  0  0  0
    5.9200    5.3298   -0.2601 H   0  0  0  0  0
    7.0088    5.1999   -1.6551 H   0  0  0  0  0
    6.8783    7.4441   -0.2251 H   0  0  0  0  0
    6.7795    6.5229    1.7759 H   0  0  0  0  0
    7.2271    4.4803    2.2036 H   0  0  0  0  0
   10.6129    5.4443    0.6974 H   0  0  0  0  0
   12.7106    4.5602    1.5884 H   0  0  0  0  0
   10.5090    2.1438    4.3895 H   0  0  0  0  0
    8.4185    3.0239    3.5154 H   0  0  0  0  0
   14.1048    1.3515    4.2741 H   0  0  0  0  0
   12.5689    0.8204    3.5756 H   0  0  0  0  0
   12.6103    1.7237    5.1396 H   0  0  0  0  0
   10.1249    8.2064    2.6019 H   0  0  0  0  0
    8.5751    9.1963   -0.4073 H   0  0  0  0  0
   11.3527    5.9453   -2.9758 H   0  0  0  0  0
    9.4151    5.1316   -1.6934 H   0  0  0  0  0
   12.7676   10.2843   -2.0487 H   0  0  0  0  0
   11.7815   10.5805   -3.5040 H   0  0  0  0  0
    1.1942    0.8607   -1.7397 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL123316

>  <PubChem CID>
44347549

>  <Formula>
C34H37F3N2O8

>  <Molecular Weight>
658.671000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,2-dimethyl-1-phenylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=CC=C1)NC(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)(C)C(C1=CC=CC=C1)NC(=O)CN2C[C@@H]([C@H]([C@@H]2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C32H36N2O6.C2HF3O2/c1-32(2,3)30(21-8-6-5-7-9-21)33-27(35)18-34-17-24(22-12-15-25-26(16-22)40-19-39-25)28(31(36)37)29(34)20-10-13-23(38-4)14-11-20;3-2(4,5)1(6)7/h5-16,24,28-30H,17-19H2,1-4H3,(H,33,35)(H,36,37);(H,6,7)/t24-,28-,29+,30?;/m1./s1

>  <InChI Key>
BJTZZIUMIZCGQB-BHQPRVIUSA-N

