
 CHEMBL3781773

 61 64  0  0  0  0  0  0  0  0999 V2000
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    4.5952    0.1491   -0.1525 N   0  0  0  0  0
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    7.0029    2.0281    0.1505 C   0  0  0  0  0
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    7.8286    3.1166    3.4411 O   0  0  0  0  0
    7.0350    1.2435    2.3703 N   0  0  0  0  0
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    0.2273    2.4051   -2.4829 N   0  0  0  0  0
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   -1.6608    0.3389    0.4661 H   0  0  0  0  0
   -0.0921    2.3859    2.0965 H   0  0  0  0  0
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    0.3547   -0.9598    0.3497 H   0  0  0  0  0
    1.0729   -0.1003    1.7403 H   0  0  0  0  0
    2.9265   -0.6867    0.7442 H   0  0  0  0  0
    3.3470   -1.0386   -2.2782 H   0  0  0  0  0
    1.9555   -1.6498   -1.3904 H   0  0  0  0  0
    2.4243   -4.3895   -0.9977 H   0  0  0  0  0
    5.3370   -6.2766    0.5636 H   0  0  0  0  0
    4.9369   -6.5045   -1.1440 H   0  0  0  0  0
    2.6682   -7.2528   -1.7811 H   0  0  0  0  0
    0.5387   -8.2765   -1.0721 H   0  0  0  0  0
   -0.0753   -8.3478    1.3288 H   0  0  0  0  0
    1.4503   -7.3862    3.0298 H   0  0  0  0  0
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    1.2446    2.3551   -2.4300 H   0  0  0  0  0
   -0.2058    2.6934   -3.3488 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
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  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
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  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 43  1  0  0  0
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 32 33  2  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3781773

>  <PubChem CID>
127032876

>  <Formula>
C23H27IN6O4

>  <Molecular Weight>
578.411000

>  <IUPAC Name>
(2S)-N-[(2S)-3-(1-benzyl-2-iodoimidazol-4-yl)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CN(C(=N2)I)CC3=CC=CC=C3)NC(=O)C4CCC(=O)N4)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN(C(=N2)I)CC3=CC=CC=C3)NC(=O)[C@@H]4CCC(=O)N4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H27IN6O4/c24-23-26-15(13-29(23)12-14-5-2-1-3-6-14)11-17(28-21(33)16-8-9-19(31)27-16)22(34)30-10-4-7-18(30)20(25)32/h1-3,5-6,13,16-18H,4,7-12H2,(H2,25,32)(H,27,31)(H,28,33)/t16-,17-,18-/m0/s1

>  <InChI Key>
GMYRCIWZHZQFCB-BZSNNMDCSA-N

