
 CHEMBL3780802

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.5789    3.2630    3.7877 C   0  0  0  0  0
    0.5150    4.2845    4.0661 C   0  0  0  0  0
    0.9661    4.9393    2.8511 N   0  0  0  0  0
    1.8661    4.4370    1.9381 C   0  0  0  0  0
    1.8204    5.2927    0.8554 C   0  0  0  0  0
    0.9886    6.3538    1.1367 N   0  0  0  0  0
    0.5059    6.1311    2.3397 C   0  0  0  0  0
   -0.8102    7.4496    3.2230 I   0  0  0  0  0
    2.4494    5.2076   -0.4977 C   0  0  0  0  0
    3.8916    5.7251   -0.5548 C   0  0  0  0  0
    4.4267    5.5612   -1.9985 C   0  0  0  0  0
    4.4001    6.5053   -2.7984 O   0  0  0  0  0
    4.8599    4.3149   -2.3986 N   0  0  0  0  0
    5.0218    3.1280   -1.5700 C   0  0  0  0  0
    5.5292    2.0389   -2.5063 C   0  0  0  0  0
    5.0978    2.5162   -3.8889 C   0  0  0  0  0
    5.2181    4.0343   -3.7923 C   0  0  0  0  0
    6.6503    4.5249   -4.0977 C   0  0  0  0  0
    7.6577    3.8304   -4.0396 O   0  0  0  0  0
    6.7335    5.8586   -4.3947 N   0  0  0  0  0
    3.9375    7.1518   -0.2195 N   0  0  0  0  0
    4.8385    7.6761    0.6750 C   0  0  0  0  0
    5.6784    6.9906    1.2541 O   0  0  0  0  0
    4.7435    9.2016    0.8448 C   0  0  0  0  0
    3.3552    9.6906    1.2382 C   0  0  0  0  0
    3.6206   10.9260    2.0956 C   0  0  0  0  0
    4.9697   10.6320    2.6951 C   0  0  0  0  0
    5.4654   11.1801    3.6626 O   0  0  0  0  0
    5.5719    9.6652    1.9268 N   0  0  0  0  0
    2.9992    2.7378    2.1012 I   0  0  0  0  0
   -0.9296    2.8129    4.7212 H   0  0  0  0  0
   -0.2181    2.4565    3.1410 H   0  0  0  0  0
   -1.4361    3.7252    3.2866 H   0  0  0  0  0
    1.3773    3.8120    4.5464 H   0  0  0  0  0
    0.1537    5.0416    4.7671 H   0  0  0  0  0
    1.8300    5.7852   -1.1982 H   0  0  0  0  0
    2.3830    4.1748   -0.8531 H   0  0  0  0  0
    4.5391    5.1764    0.1349 H   0  0  0  0  0
    4.0523    2.8511   -1.1533 H   0  0  0  0  0
    5.7204    3.3325   -0.7535 H   0  0  0  0  0
    6.6210    1.9704   -2.4503 H   0  0  0  0  0
    5.1210    1.0549   -2.2575 H   0  0  0  0  0
    5.6971    2.0757   -4.6909 H   0  0  0  0  0
    4.0487    2.2402   -4.0560 H   0  0  0  0  0
    4.5210    4.5319   -4.4766 H   0  0  0  0  0
    5.9776    6.4745   -4.0998 H   0  0  0  0  0
    7.6607    6.2536   -4.4716 H   0  0  0  0  0
    3.4171    7.7746   -0.8266 H   0  0  0  0  0
    5.0990    9.6836   -0.0729 H   0  0  0  0  0
    2.8266    8.9364    1.8351 H   0  0  0  0  0
    2.7285    9.9193    0.3704 H   0  0  0  0  0
    3.6910   11.8328    1.4873 H   0  0  0  0  0
    2.8626   11.0475    2.8730 H   0  0  0  0  0
    6.4689    9.2602    2.1707 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
 16 17  1  0  0  0
 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 29  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3780802

>  <PubChem CID>
127033191

>  <Formula>
C18H24I2N6O4

>  <Molecular Weight>
642.237000

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

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=C(N=C1I)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3)I

>  <Isomeric SMILES>
CCN1C(=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/C18H24I2N6O4/c1-2-25-14(19)10(24-18(25)20)8-11(23-16(29)9-5-6-13(27)22-9)17(30)26-7-3-4-12(26)15(21)28/h9,11-12H,2-8H2,1H3,(H2,21,28)(H,22,27)(H,23,29)/t9-,11-,12-/m0/s1

>  <InChI Key>
MYMJQRIIXGBYRP-DLOVCJGASA-N

