
 CHEMBL3600454

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4063   -4.6705   -2.8049 C   0  0  0  0  0
    3.7073   -3.9453   -2.6615 C   0  0  0  0  0
    4.8481   -4.6557   -2.8425 N   0  0  0  0  0
    6.0065   -3.9706   -2.6640 C   0  0  0  0  0
    6.0260   -2.6276   -2.3219 C   0  0  0  0  0
    4.8907   -1.8911   -2.1644 N   0  0  0  0  0
    3.7400   -2.5906   -2.3303 C   0  0  0  0  0
    7.3305   -1.9483   -2.1083 C   0  0  0  0  0
    8.3537   -2.5898   -1.8980 O   0  0  0  0  0
    7.3057   -0.5726   -2.1795 N   0  0  0  0  0
    8.5272    0.2282   -2.1595 C   0  0  0  0  0
    9.1244    0.4099   -3.5713 C   0  0  0  0  0
    9.6153   -0.8593   -4.1891 C   0  0  0  0  0
    9.0890   -1.7013   -5.1506 C   0  0  0  0  0
    9.9048   -2.7755   -5.3820 N   0  0  0  0  0
   10.9113   -2.6195   -4.5566 C   0  0  0  0  0
   10.7846   -1.4757   -3.8202 N   0  0  0  0  0
   12.3419   -3.8091   -4.4048 Br  0  0  0  0  0
    7.4464   -1.4845   -6.0477 Br  0  0  0  0  0
    8.1888    1.6136   -1.5751 C   0  0  0  0  0
    7.0465    2.0779   -1.6527 O   0  0  0  0  0
    9.2043    2.3390   -0.9909 N   0  0  0  0  0
   10.5644    1.8927   -0.7224 C   0  0  0  0  0
   11.2443    3.0717   -0.0388 C   0  0  0  0  0
   10.4519    4.2753   -0.5409 C   0  0  0  0  0
    9.0200    3.7379   -0.5790 C   0  0  0  0  0
    8.3321    3.9072    0.7967 C   0  0  0  0  0
    8.5205    4.8703    1.5358 O   0  0  0  0  0
    7.3682    2.9926    1.1113 N   0  0  0  0  0
    2.5727   -5.7094   -3.1085 H   0  0  0  0  0
    1.7823   -4.1905   -3.5648 H   0  0  0  0  0
    1.8715   -4.6775   -1.8501 H   0  0  0  0  0
    6.9204   -4.5363   -2.8143 H   0  0  0  0  0
    2.8251   -2.0262   -2.1775 H   0  0  0  0  0
    6.4086   -0.1124   -2.3339 H   0  0  0  0  0
    9.2417   -0.2774   -1.5016 H   0  0  0  0  0
    9.9589    1.1204   -3.5441 H   0  0  0  0  0
    8.3754    0.8706   -4.2280 H   0  0  0  0  0
   11.4399   -1.1799   -3.1090 H   0  0  0  0  0
   11.0533    1.6529   -1.6702 H   0  0  0  0  0
   10.5514    0.9998   -0.0907 H   0  0  0  0  0
   11.1435    2.9849    1.0497 H   0  0  0  0  0
   12.3101    3.1344   -0.2757 H   0  0  0  0  0
   10.5909    5.1558    0.0925 H   0  0  0  0  0
   10.7818    4.5298   -1.5559 H   0  0  0  0  0
    8.4085    4.2694   -1.3171 H   0  0  0  0  0
    6.9225    2.4726    0.3602 H   0  0  0  0  0
    6.8114    3.1891    1.9321 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3600454

>  <PubChem CID>
122184254

>  <Formula>
C17H19Br2N7O3

>  <Molecular Weight>
529.193000

>  <IUPAC Name>
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2,4-dibromo-1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-methylpyrazine-2-carboxamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=C(N=C1)C(=O)NC(CC2=C(N=C(N2)Br)Br)C(=O)N3CCCC3C(=O)N

>  <Isomeric SMILES>
CC1=NC=C(N=C1)C(=O)N[C@@H](CC2=C(N=C(N2)Br)Br)C(=O)N3CCC[C@H]3C(=O)N

>  <InChI Std. ID>
InChI=1S/C17H19Br2N7O3/c1-8-6-22-11(7-21-8)15(28)23-10(5-9-13(18)25-17(19)24-9)16(29)26-4-2-3-12(26)14(20)27/h6-7,10,12H,2-5H2,1H3,(H2,20,27)(H,23,28)(H,24,25)/t10-,12-/m0/s1

>  <InChI Key>
ZWYVFBBBUUPCJC-JQWIXIFHSA-N

