
 CHEMBL3780645

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.9271   -1.2521    3.0729 C   0  0  0  0  0
    8.2890   -0.6357    1.9361 N   0  0  0  0  0
    6.9477   -0.3886    1.8305 C   0  0  0  0  0
    6.7995    0.3306    0.6658 C   0  0  0  0  0
    8.0188    0.4922    0.0445 N   0  0  0  0  0
    8.8907   -0.1313    0.8118 C   0  0  0  0  0
   10.8889   -0.2276    0.3395 I   0  0  0  0  0
    5.5693    0.9727    0.1212 C   0  0  0  0  0
    5.4986    2.4789    0.4350 C   0  0  0  0  0
    5.3092    2.6893    1.9644 C   0  0  0  0  0
    4.1909    2.4760    2.4569 O   0  0  0  0  0
    6.3685    2.9470    2.8085 N   0  0  0  0  0
    7.7500    3.2691    2.4883 C   0  0  0  0  0
    8.4723    3.3013    3.8254 C   0  0  0  0  0
    7.3884    3.7598    4.7895 C   0  0  0  0  0
    6.1239    3.0950    4.2456 C   0  0  0  0  0
    5.9060    1.7209    4.9121 C   0  0  0  0  0
    6.7531    0.8335    4.9778 O   0  0  0  0  0
    4.6504    1.5190    5.4183 N   0  0  0  0  0
    6.5754    3.2151   -0.2258 N   0  0  0  0  0
    6.4540    3.6683   -1.5227 C   0  0  0  0  0
    5.3891    3.7128   -2.1276 O   0  0  0  0  0
    7.7410    4.2898   -2.0857 C   0  0  0  0  0
    7.7618    5.7926   -1.8383 C   0  0  0  0  0
    9.2408    6.1370   -1.7078 C   0  0  0  0  0
    9.8558    4.8440   -1.2395 C   0  0  0  0  0
   10.9893    4.6937   -0.8170 O   0  0  0  0  0
    8.9380    3.8326   -1.4133 N   0  0  0  0  0
    8.1867   -1.4249    3.8586 H   0  0  0  0  0
    9.7003   -0.5783    3.4511 H   0  0  0  0  0
    9.3575   -2.2051    2.7573 H   0  0  0  0  0
    6.2424   -0.6749    2.6000 H   0  0  0  0  0
    4.6869    0.4654    0.5314 H   0  0  0  0  0
    5.5449    0.8164   -0.9648 H   0  0  0  0  0
    4.5636    2.8549   -0.0030 H   0  0  0  0  0
    7.7678    4.2529    2.0081 H   0  0  0  0  0
    8.1971    2.5289    1.8293 H   0  0  0  0  0
    8.8147    2.2943    4.0925 H   0  0  0  0  0
    9.3439    3.9612    3.8162 H   0  0  0  0  0
    7.6141    3.4933    5.8264 H   0  0  0  0  0
    7.2881    4.8502    4.7295 H   0  0  0  0  0
    5.2482    3.7324    4.4148 H   0  0  0  0  0
    3.8760    2.0082    4.9799 H   0  0  0  0  0
    4.4551    0.5813    5.7435 H   0  0  0  0  0
    7.5209    2.9385    0.0121 H   0  0  0  0  0
    7.8406    4.0377   -3.1467 H   0  0  0  0  0
    7.2430    6.0490   -0.9053 H   0  0  0  0  0
    7.2735    6.3531   -2.6421 H   0  0  0  0  0
    9.6735    6.4080   -2.6755 H   0  0  0  0  0
    9.4054    6.9376   -0.9824 H   0  0  0  0  0
    9.2287    2.8618   -1.3365 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3780645

>  <PubChem CID>
127032563

>  <Formula>
C17H23IN6O4

>  <Molecular Weight>
502.313000

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

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C(N=C1I)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CN1C=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/C17H23IN6O4/c1-23-8-9(20-17(23)18)7-11(22-15(27)10-4-5-13(25)21-10)16(28)24-6-2-3-12(24)14(19)26/h8,10-12H,2-7H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t10-,11-,12-/m0/s1

>  <InChI Key>
OFYWNYOFFZRGTD-SRVKXCTJSA-N

