
 CHEMBL3780746

 51 53  0  0  0  0  0  0  0  0999 V2000
    9.0813   -1.5730    2.5952 C   0  0  0  0  0
    8.3491   -0.8438    1.5904 N   0  0  0  0  0
    7.0306   -0.4914    1.6703 C   0  0  0  0  0
    6.7890    0.2683    0.5470 C   0  0  0  0  0
    7.9337    0.3788   -0.2117 N   0  0  0  0  0
    8.8451   -0.3315    0.4208 C   0  0  0  0  0
   10.5955   -0.5266   -0.2137 Br  0  0  0  0  0
    5.5417    0.9836    0.1553 C   0  0  0  0  0
    5.5827    2.4852    0.4829 C   0  0  0  0  0
    5.5689    2.7005    2.0213 C   0  0  0  0  0
    4.5002    2.5498    2.6331 O   0  0  0  0  0
    6.7253    2.9009    2.7428 N   0  0  0  0  0
    8.0806    3.1233    2.2706 C   0  0  0  0  0
    8.9448    3.1042    3.5214 C   0  0  0  0  0
    8.0098    3.6613    4.5853 C   0  0  0  0  0
    6.6468    3.0909    4.1937 C   0  0  0  0  0
    6.3943    1.7472    4.9057 C   0  0  0  0  0
    7.1674    0.7929    4.8878 O   0  0  0  0  0
    5.1925    1.6557    5.5545 N   0  0  0  0  0
    6.6155    3.1843   -0.2882 N   0  0  0  0  0
    6.3055    3.8607   -1.4539 C   0  0  0  0  0
    5.1739    3.8861   -1.9319 O   0  0  0  0  0
    7.5288    4.4423   -2.1833 C   0  0  0  0  0
    7.1708    5.5886   -3.1204 C   0  0  0  0  0
    8.4220    6.4628   -3.1388 C   0  0  0  0  0
    9.0389    6.1949   -1.7922 C   0  0  0  0  0
    9.9101    6.8457   -1.2470 O   0  0  0  0  0
    8.4882    5.0396   -1.2873 N   0  0  0  0  0
    8.3975   -1.8935    3.3856 H   0  0  0  0  0
    9.8440   -0.9118    3.0148 H   0  0  0  0  0
    9.5399   -2.4498    2.1311 H   0  0  0  0  0
    6.4067   -0.7585    2.5138 H   0  0  0  0  0
    4.6863    0.5152    0.6590 H   0  0  0  0  0
    5.3858    0.8459   -0.9225 H   0  0  0  0  0
    4.6204    2.9060    0.1597 H   0  0  0  0  0
    8.1140    4.1071    1.7910 H   0  0  0  0  0
    8.3974    2.3606    1.5638 H   0  0  0  0  0
    9.2288    2.0750    3.7686 H   0  0  0  0  0
    9.8618    3.6894    3.4079 H   0  0  0  0  0
    8.3249    3.3949    5.5986 H   0  0  0  0  0
    7.9877    4.7556    4.5097 H   0  0  0  0  0
    5.8452    3.7974    4.4374 H   0  0  0  0  0
    4.4152    2.1947    5.1843 H   0  0  0  0  0
    4.9615    0.7385    5.9141 H   0  0  0  0  0
    7.5353    2.7560   -0.2698 H   0  0  0  0  0
    8.0361    3.6327   -2.7198 H   0  0  0  0  0
    6.3277    6.1706   -2.7264 H   0  0  0  0  0
    6.8894    5.2413   -4.1195 H   0  0  0  0  0
    9.1213    6.1461   -3.9181 H   0  0  0  0  0
    8.1738    7.5198   -3.2564 H   0  0  0  0  0
    8.7985    4.6619   -0.4033 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>
CHEMBL3780746

>  <PubChem CID>
127032259

>  <Formula>
C17H23BrN6O4

>  <Molecular Weight>
455.313000

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

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C(N=C1Br)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CN1C=C(N=C1Br)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C17H23BrN6O4/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>
XXLSGXOKOYWUNH-SRVKXCTJSA-N

