
 CHEMBL3781024

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.0312    2.0857    2.2064 C   0  0  0  0  0
    0.3165    3.3227    1.3623 C   0  0  0  0  0
    0.6126    2.7288   -0.0142 C   0  0  0  0  0
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    2.3017    0.9747   -0.5150 C   0  0  0  0  0
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    3.1266   -0.2298   -0.0133 C   0  0  0  0  0
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    0.5558   -1.3917   -1.7736 N   0  0  0  0  0
   -2.1331   -1.6492   -2.5291 Br  0  0  0  0  0
   -1.5071   -3.8308   -0.0732 C   0  0  0  0  0
   -1.0321   -5.1005    0.5911 C   0  0  0  0  0
   -1.3003   -5.3312    1.9487 C   0  0  0  0  0
   -0.8814   -6.5126    2.5630 C   0  0  0  0  0
   -0.1914   -7.4750    1.8290 C   0  0  0  0  0
    0.0759   -7.2612    0.4784 C   0  0  0  0  0
   -0.3467   -6.0836   -0.1405 C   0  0  0  0  0
    4.5461    0.1670   -0.0856 N   0  0  0  0  0
    5.1048    0.9276    0.9210 C   0  0  0  0  0
    4.4886    1.2231    1.9435 O   0  0  0  0  0
    6.5773    1.3195    0.6940 C   0  0  0  0  0
    6.7805    2.3702   -0.3880 C   0  0  0  0  0
    7.8837    3.2872    0.1469 C   0  0  0  0  0
    7.8238    3.0809    1.6365 C   0  0  0  0  0
    8.3410    3.7834    2.4856 O   0  0  0  0  0
    7.1247    1.9257    1.8780 N   0  0  0  0  0
   -0.6775    2.4719   -0.8250 C   0  0  0  0  0
   -1.7621    3.0003   -0.5793 O   0  0  0  0  0
   -0.5297    1.7125   -1.9474 N   0  0  0  0  0
    0.1596    2.2660    3.2778 H   0  0  0  0  0
   -0.9972    1.7438    2.0412 H   0  0  0  0  0
    1.2131    3.8254    1.7481 H   0  0  0  0  0
   -0.5077    4.0404    1.3786 H   0  0  0  0  0
    1.2492    3.3963   -0.6056 H   0  0  0  0  0
    0.6099    0.0481    1.6676 H   0  0  0  0  0
    1.9432    1.0748    2.2582 H   0  0  0  0  0
    2.8971   -0.4754    1.0259 H   0  0  0  0  0
    3.5224   -2.2772   -0.5652 H   0  0  0  0  0
    3.1645   -1.2436   -1.9323 H   0  0  0  0  0
    1.2260   -3.4928    0.7069 H   0  0  0  0  0
   -2.1417   -4.1086   -0.9219 H   0  0  0  0  0
   -2.1046   -3.2207    0.6143 H   0  0  0  0  0
   -1.8424   -4.5962    2.5402 H   0  0  0  0  0
   -1.0965   -6.6844    3.6148 H   0  0  0  0  0
    0.1347   -8.3942    2.3092 H   0  0  0  0  0
    0.6118   -8.0144   -0.0940 H   0  0  0  0  0
   -0.1326   -5.9369   -1.1976 H   0  0  0  0  0
    4.9346    0.2623   -1.0173 H   0  0  0  0  0
    7.1583    0.4116    0.4936 H   0  0  0  0  0
    5.8660    2.9507   -0.5618 H   0  0  0  0  0
    7.0651    1.9235   -1.3466 H   0  0  0  0  0
    8.8706    2.9867   -0.2134 H   0  0  0  0  0
    7.6915    4.3329   -0.1037 H   0  0  0  0  0
    6.8766    1.6534    2.8224 H   0  0  0  0  0
    0.3137    1.1690   -2.1097 H   0  0  0  0  0
   -1.3490    1.4848   -2.4912 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
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 26 54  1  0  0  0
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 27 56  1  0  0  0
 28 29  1  0  0  0
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 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3781024

>  <PubChem CID>
127032562

>  <Formula>
C23H27BrN6O4

>  <Molecular Weight>
531.411000

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

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CN(C(=N2)Br)CC3=CC=CC=C3)NC(=O)C4CCC(=O)N4)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN(C(=N2)Br)CC3=CC=CC=C3)NC(=O)[C@@H]4CCC(=O)N4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H27BrN6O4/c24-23-26-15(13-29(23)12-14-5-2-1-3-6-14)11-17(28-21(33)16-8-9-19(31)27-16)22(34)30-10-4-7-18(30)20(25)32/h1-3,5-6,13,16-18H,4,7-12H2,(H2,25,32)(H,27,31)(H,28,33)/t16-,17-,18-/m0/s1

>  <InChI Key>
MCTSLSUHNRJPGD-BZSNNMDCSA-N

