
 CHEMBL212530

 96100  0  0  0  0  0  0  0  0999 V2000
    4.7412    3.4789   -6.8771 C   0  0  0  0  0
    5.2333    2.8501   -8.1733 C   0  0  0  0  0
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    5.2964    0.6409   -3.3563 C   0  0  0  0  0
    4.4713    1.4880   -3.0265 O   0  0  0  0  0
    5.6213   -0.5873   -2.4690 C   0  0  0  0  0
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    3.0496   -3.7702   -3.1365 H   0  0  0  0  0
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    3.1791   -1.5150   -6.5105 H   0  0  0  0  0
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    5.3731   -3.9403   -1.6027 H   0  0  0  0  0
    8.6196   -6.3698   -3.7695 H   0  0  0  0  0
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    8.8733   -7.0905   -1.1028 H   0  0  0  0  0
   11.0436   -6.1706   -0.4552 H   0  0  0  0  0
   11.4269   -3.7195   -0.4760 H   0  0  0  0  0
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    7.4187   -3.0757   -1.7897 H   0  0  0  0  0
    6.7961   -8.4610   -0.9972 H   0  0  0  0  0
    6.1383   -9.4428    1.1405 H   0  0  0  0  0
    5.0328   -8.0609    2.8779 H   0  0  0  0  0
    4.5882   -5.6626    2.4424 H   0  0  0  0  0
    5.2450   -4.6367    0.3388 H   0  0  0  0  0
    7.0124    2.2010   -9.9930 H   0  0  0  0  0
    7.9593    1.1828   -9.1356 H   0  0  0  0  0
    1.4111    2.7740   -0.0428 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL212530

>  <PubChem CID>
16086034

>  <Formula>
C39H45F3N4O5

>  <Molecular Weight>
706.807000

>  <IUPAC Name>
(2R)-N-(3-aminocyclohexyl)-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CC(C1)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)CC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N5CCC[C@@H]5C(=O)NC6CCCC(C6)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C37H44N4O3.C2HF3O2/c38-30-19-10-20-31(25-30)39-35(43)32-21-11-24-41(32)36(44)33-22-12-23-40(33)34(42)26-37(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29;3-2(4,5)1(6)7/h1-9,13-18,30-33H,10-12,19-26,38H2,(H,39,43);(H,6,7)/t30?,31?,32-,33+;/m1./s1

>  <InChI Key>
AJBNNKUOBSHORY-ZUPGYTDKSA-N

