
 CHEMBL3601786

 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.5779    2.4985   -2.1303 C   0  0  0  0  0
   -2.2413    2.4602   -2.8532 C   0  0  0  0  0
   -1.2639    3.3719   -2.2900 N   0  0  0  0  0
   -1.1428    4.7125   -2.5718 C   0  0  0  0  0
   -0.0754    5.1639   -1.8208 C   0  0  0  0  0
    0.4880    4.1109   -1.1348 N   0  0  0  0  0
   -0.2741    3.0673   -1.3842 C   0  0  0  0  0
    0.0483    1.2584   -0.4474 I   0  0  0  0  0
    0.4790    6.5406   -1.6351 C   0  0  0  0  0
    1.9576    6.6739   -2.0373 C   0  0  0  0  0
    2.1297    6.2751   -3.5192 C   0  0  0  0  0
    1.2631    6.5484   -4.3560 O   0  0  0  0  0
    3.3402    5.7596   -3.9341 N   0  0  0  0  0
    3.6051    5.5987   -5.3564 C   0  0  0  0  0
    5.0921    5.2897   -5.4635 C   0  0  0  0  0
    5.6669    5.8306   -4.1581 C   0  0  0  0  0
    4.5566    5.5286   -3.1480 C   0  0  0  0  0
    4.6922    4.0788   -2.6268 C   0  0  0  0  0
    5.7573    3.6043   -2.2394 O   0  0  0  0  0
    3.5424    3.3540   -2.5147 N   0  0  0  0  0
    2.4545    8.0580   -1.9505 N   0  0  0  0  0
    2.3152    8.8802   -0.8556 C   0  0  0  0  0
    1.7409    8.5670    0.1786 O   0  0  0  0  0
    2.9128   10.2348   -1.0136 C   0  0  0  0  0
    3.7069   10.4474   -2.1046 N   0  0  0  0  0
    4.2403   11.6909   -2.1792 C   0  0  0  0  0
    3.9911   12.6742   -1.2318 C   0  0  0  0  0
    3.1914   12.4656   -0.1607 N   0  0  0  0  0
    2.6581   11.2199   -0.0691 C   0  0  0  0  0
   -2.3210    5.8407   -3.8194 I   0  0  0  0  0
   -4.2844    1.8127   -2.6085 H   0  0  0  0  0
   -4.0192    3.4998   -2.1469 H   0  0  0  0  0
   -3.4709    2.2027   -1.0820 H   0  0  0  0  0
   -2.3674    2.7119   -3.9114 H   0  0  0  0  0
   -1.8301    1.4469   -2.8350 H   0  0  0  0  0
    0.3604    6.7764   -0.5711 H   0  0  0  0  0
   -0.1211    7.2842   -2.1698 H   0  0  0  0  0
    2.5761    6.0479   -1.3872 H   0  0  0  0  0
    3.3529    6.5309   -5.8742 H   0  0  0  0  0
    2.9832    4.7923   -5.7584 H   0  0  0  0  0
    5.2495    4.2072   -5.5275 H   0  0  0  0  0
    5.5466    5.7477   -6.3479 H   0  0  0  0  0
    6.6347    5.3833   -3.9167 H   0  0  0  0  0
    5.8031    6.9165   -4.2439 H   0  0  0  0  0
    4.6083    6.1981   -2.2859 H   0  0  0  0  0
    2.6235    3.7431   -2.6713 H   0  0  0  0  0
    3.6015    2.4349   -2.0923 H   0  0  0  0  0
    2.9704    8.4494   -2.7370 H   0  0  0  0  0
    4.8874   11.8825   -3.0285 H   0  0  0  0  0
    4.4321   13.6623   -1.3087 H   0  0  0  0  0
    2.0146   11.0404    0.7861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
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 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3601786

>  <PubChem CID>
122185158

>  <Formula>
C18H21I2N7O3

>  <Molecular Weight>
637.221000

>  <IUPAC Name>
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1-ethyl-2,5-diiodoimidazol-4-yl)-1-oxopropan-2-yl]pyrazine-2-carboxamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C(=C(N=C1I)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3=NC=CN=C3)I

>  <Isomeric SMILES>
CCN1C(=C(N=C1I)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)C3=NC=CN=C3)I

>  <InChI Std. ID>
InChI=1S/C18H21I2N7O3/c1-2-26-14(19)10(25-18(26)20)8-11(24-16(29)12-9-22-5-6-23-12)17(30)27-7-3-4-13(27)15(21)28/h5-6,9,11,13H,2-4,7-8H2,1H3,(H2,21,28)(H,24,29)/t11-,13-/m0/s1

>  <InChI Key>
DGXZNFJLWJRJCR-AAEUAGOBSA-N

