
 CHEMBL3780191

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9214   -0.8328   -0.2862 C   0  0  0  0  0
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    8.6321    0.3780   -2.2762 N   0  0  0  0  0
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    8.3710   -1.7513   -3.2731 C   0  0  0  0  0
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    8.6661    0.5722   -3.7211 C   0  0  0  0  0
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   10.5782    0.7317    1.6729 C   0  0  0  0  0
    9.9984   -0.2024    2.2213 O   0  0  0  0  0
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    5.3604   -0.2797    2.3891 I   0  0  0  0  0
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    3.0303   -1.2456   -0.3483 H   0  0  0  0  0
    2.6313    0.6013    1.3319 H   0  0  0  0  0
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    7.8556    3.0918    0.5712 H   0  0  0  0  0
    8.4596    0.0985    0.3006 H   0  0  0  0  0
    7.5533   -1.1436   -1.3480 H   0  0  0  0  0
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    9.3565   -2.1298   -3.5708 H   0  0  0  0  0
    7.6823   -2.6000   -3.2393 H   0  0  0  0  0
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    6.8387   -0.5087   -4.1395 H   0  0  0  0  0
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    9.4410    0.9603   -6.2243 H   0  0  0  0  0
   11.1594    0.8278   -6.0020 H   0  0  0  0  0
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   11.2134    2.7953    3.2341 H   0  0  0  0  0
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   12.4487   -0.6289    3.1969 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3780191

>  <PubChem CID>
127033192

>  <Formula>
C19H26I2N6O4

>  <Molecular Weight>
656.264000

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

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C(=C(N=C1I)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3)I

>  <Isomeric SMILES>
CCCN1C(=C(N=C1I)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3)I

>  <InChI Std. ID>
InChI=1S/C19H26I2N6O4/c1-2-7-27-15(20)11(25-19(27)21)9-12(24-17(30)10-5-6-14(28)23-10)18(31)26-8-3-4-13(26)16(22)29/h10,12-13H,2-9H2,1H3,(H2,22,29)(H,23,28)(H,24,30)/t10-,12-,13-/m0/s1

>  <InChI Key>
ALUVNQTWFGBHRE-DRZSPHRISA-N

