
 CHEMBL3781873

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.6619   -1.1290   -1.3590 C   0  0  0  0  0
   -1.0044    0.3506   -1.2298 C   0  0  0  0  0
    0.3141    1.0286   -1.6121 C   0  0  0  0  0
    1.3434    0.0972   -1.1167 N   0  0  0  0  0
    0.7550   -1.1990   -0.8024 C   0  0  0  0  0
    2.6055    0.5422   -0.7859 C   0  0  0  0  0
    2.9833    1.6675   -1.1345 O   0  0  0  0  0
    3.5907   -0.4285   -0.0918 C   0  0  0  0  0
    4.2905   -1.2583   -1.1838 C   0  0  0  0  0
    5.2925   -2.2552   -0.6865 C   0  0  0  0  0
    5.2201   -3.3988    0.0870 C   0  0  0  0  0
    6.4376   -4.0164    0.1938 N   0  0  0  0  0
    7.2585   -3.2815   -0.5147 C   0  0  0  0  0
    6.6210   -2.2017   -1.0565 N   0  0  0  0  0
    9.2319   -3.7144   -0.8011 I   0  0  0  0  0
    3.5424   -4.1842    0.9322 I   0  0  0  0  0
    4.5587    0.3782    0.6663 N   0  0  0  0  0
    4.2944    0.7685    1.9650 C   0  0  0  0  0
    3.3123    0.3814    2.5921 O   0  0  0  0  0
    5.3730    1.6649    2.5995 C   0  0  0  0  0
    6.7512    1.0145    2.6321 C   0  0  0  0  0
    7.7254    2.1905    2.5730 C   0  0  0  0  0
    6.9206    3.2891    1.9177 C   0  0  0  0  0
    7.3345    4.3708    1.5529 O   0  0  0  0  0
    5.6082    2.8651    1.8317 N   0  0  0  0  0
    0.3730    1.2793   -3.1366 C   0  0  0  0  0
   -0.5928    1.6387   -3.8056 O   0  0  0  0  0
    1.6098    1.2185   -3.7152 N   0  0  0  0  0
   -1.3596   -1.7782   -0.8227 H   0  0  0  0  0
   -0.6702   -1.4208   -2.4169 H   0  0  0  0  0
   -1.2533    0.5769   -0.1858 H   0  0  0  0  0
   -1.8586    0.6345   -1.8510 H   0  0  0  0  0
    0.4192    2.0013   -1.1179 H   0  0  0  0  0
    1.3350   -2.0049   -1.2572 H   0  0  0  0  0
    0.7481   -1.3245    0.2844 H   0  0  0  0  0
    3.0432   -1.0593    0.6119 H   0  0  0  0  0
    4.7921   -0.5725   -1.8820 H   0  0  0  0  0
    3.5488   -1.7939   -1.7871 H   0  0  0  0  0
    7.0600   -1.5210   -1.6602 H   0  0  0  0  0
    5.1392    1.0197    0.1369 H   0  0  0  0  0
    5.0535    1.9673    3.6033 H   0  0  0  0  0
    6.9185    0.3659    1.7629 H   0  0  0  0  0
    6.8978    0.3945    3.5226 H   0  0  0  0  0
    8.0285    2.5094    3.5735 H   0  0  0  0  0
    8.6046    1.9490    1.9692 H   0  0  0  0  0
    4.8892    3.5448    1.6066 H   0  0  0  0  0
    2.4173    1.3759   -3.1221 H   0  0  0  0  0
    1.6628    1.5487   -4.6695 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3781873

>  <PubChem CID>
14726734

>  <Formula>
C16H20I2N6O4

>  <Molecular Weight>
614.183000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,4-diiodo-1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=C(N=C(N2)I)I)NC(=O)C3CCC(=O)N3)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=C(N=C(N2)I)I)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C16H20I2N6O4/c17-12-8(22-16(18)23-12)6-9(21-14(27)7-3-4-11(25)20-7)15(28)24-5-1-2-10(24)13(19)26/h7,9-10H,1-6H2,(H2,19,26)(H,20,25)(H,21,27)(H,22,23)/t7-,9-,10-/m0/s1

>  <InChI Key>
VSZJRQLOONCQGF-HGNGGELXSA-N

