
 CHEMBL3782037

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.0472    6.5527    3.5369 C   0  0  0  0  0
    5.9602    7.4785    3.0107 C   0  0  0  0  0
    5.2557    6.9441    1.8624 N   0  0  0  0  0
    4.5163    5.7928    1.8922 C   0  0  0  0  0
    3.9326    5.6877    0.6503 C   0  0  0  0  0
    4.3098    6.7496   -0.1379 N   0  0  0  0  0
    5.1183    7.4791    0.6060 C   0  0  0  0  0
    5.9965    9.1909   -0.1271 I   0  0  0  0  0
    2.9968    4.6384    0.1425 C   0  0  0  0  0
    1.5094    4.9963    0.3132 C   0  0  0  0  0
    1.0745    5.0118    1.8002 C   0  0  0  0  0
    1.8316    4.6625    2.7112 O   0  0  0  0  0
   -0.2438    5.3022    2.0898 N   0  0  0  0  0
   -1.3620    5.3634    1.1633 C   0  0  0  0  0
   -2.5763    5.6720    2.0300 C   0  0  0  0  0
   -2.1949    5.1189    3.3990 C   0  0  0  0  0
   -0.6931    5.3811    3.4727 C   0  0  0  0  0
   -0.3999    6.7794    4.0523 C   0  0  0  0  0
   -0.2645    7.7985    3.3828 O   0  0  0  0  0
   -0.3874    6.8513    5.4182 N   0  0  0  0  0
    1.1889    6.2475   -0.3802 N   0  0  0  0  0
    0.7543    6.2637   -1.6854 C   0  0  0  0  0
    0.3300    5.2606   -2.2550 O   0  0  0  0  0
    0.6321    7.6624   -2.3063 C   0  0  0  0  0
   -0.6990    8.3132   -1.9556 C   0  0  0  0  0
   -0.3848    9.7634   -1.5977 C   0  0  0  0  0
    1.1141    9.8211   -1.5139 C   0  0  0  0  0
    1.7774   10.8062   -1.2538 O   0  0  0  0  0
    1.6235    8.5752   -1.7988 N   0  0  0  0  0
    7.5652    7.0155    4.3813 H   0  0  0  0  0
    7.7844    6.3252    2.7605 H   0  0  0  0  0
    6.6273    5.6014    3.8862 H   0  0  0  0  0
    6.4009    8.4445    2.7540 H   0  0  0  0  0
    5.2089    7.6590    3.7883 H   0  0  0  0  0
    4.4346    5.1732    2.7764 H   0  0  0  0  0
    3.2130    3.6882    0.6462 H   0  0  0  0  0
    3.2097    4.4802   -0.9228 H   0  0  0  0  0
    0.9324    4.1849   -0.1519 H   0  0  0  0  0
   -1.4531    4.3895    0.6707 H   0  0  0  0  0
   -1.2113    6.1354    0.4110 H   0  0  0  0  0
   -2.7232    6.7568    2.0959 H   0  0  0  0  0
   -3.4954    5.2312    1.6343 H   0  0  0  0  0
   -2.7673    5.5831    4.2074 H   0  0  0  0  0
   -2.3840    4.0386    3.4186 H   0  0  0  0  0
   -0.1873    4.6300    4.0901 H   0  0  0  0  0
   -0.2094    6.0334    5.9841 H   0  0  0  0  0
   -0.1205    7.7501    5.8056 H   0  0  0  0  0
    1.6458    7.0909   -0.0383 H   0  0  0  0  0
    0.7788    7.5877   -3.3889 H   0  0  0  0  0
   -1.1968    7.8216   -1.1118 H   0  0  0  0  0
   -1.4009    8.2577   -2.7967 H   0  0  0  0  0
   -0.7451   10.4519   -2.3647 H   0  0  0  0  0
   -0.8179   10.0292   -0.6264 H   0  0  0  0  0
    2.6259    8.4389   -1.8736 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 35  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>
CHEMBL3782037

>  <PubChem CID>
127032875

>  <Formula>
C18H25IN6O4

>  <Molecular Weight>
516.340000

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

>  <XlogP>
-1.200

>  <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

>  <Isomeric SMILES>
CCN1C=C(N=C1I)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C18H25IN6O4/c1-2-24-9-10(21-18(24)19)8-12(23-16(28)11-5-6-14(26)22-11)17(29)25-7-3-4-13(25)15(20)27/h9,11-13H,2-8H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1

>  <InChI Key>
FEYNLKPAUFBURK-AVGNSLFASA-N

