
 CHEMBL3732009

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.8771    0.0206   -2.2408 C   0  0  0  0  0
    3.0531   -0.6512   -1.5662 C   0  0  0  0  0
    1.7218   -0.5678   -0.8652 C   0  0  0  0  0
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    1.4998    0.1866    0.4325 C   0  0  0  0  0
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   -0.4826   -1.1172   -0.2020 C   0  0  0  0  0
   -1.3637   -0.9821   -1.4442 C   0  0  0  0  0
   -2.6796   -0.4482   -1.1275 N   0  0  0  0  0
   -3.0097    0.8716   -1.3177 C   0  0  0  0  0
   -2.2266    1.7313   -1.7020 O   0  0  0  0  0
   -4.4321    1.1688   -1.0129 C   0  0  0  0  0
   -4.8895    2.4236   -1.1502 C   0  0  0  0  0
   -6.2858    2.8264   -0.9323 C   0  0  0  0  0
   -6.5524    4.0970   -0.4053 C   0  0  0  0  0
   -7.8683    4.5365   -0.2354 C   0  0  0  0  0
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   -8.6798    2.4545   -1.1403 C   0  0  0  0  0
   -7.3642    2.0147   -1.3097 C   0  0  0  0  0
   -0.7004    0.5777    1.7272 C   0  0  0  0  0
   -1.0813   -0.3297    2.4619 O   0  0  0  0  0
   -0.8258    1.9277    2.0089 N   0  0  0  0  0
   -1.3570    2.4568    3.2069 C   0  0  0  0  0
   -1.4051    1.7349    4.4045 C   0  0  0  0  0
   -1.9765    2.2907    5.5527 C   0  0  0  0  0
   -2.4997    3.5781    5.5071 C   0  0  0  0  0
   -2.4344    4.3214    4.3305 C   0  0  0  0  0
   -1.8518    3.7652    3.1855 C   0  0  0  0  0
   -3.3053    4.3171    7.0484 Br  0  0  0  0  0
    1.9027    1.0992   -2.3429 H   0  0  0  0  0
    1.4302   -0.4952   -3.0834 H   0  0  0  0  0
    3.3727   -1.6174   -1.9410 H   0  0  0  0  0
    3.8625   -0.0244   -1.2105 H   0  0  0  0  0
    0.9124   -2.6161   -1.1967 H   0  0  0  0  0
    1.5865   -3.0608    1.3296 H   0  0  0  0  0
    2.2971   -0.7536    2.4050 H   0  0  0  0  0
    2.0486    1.1229    0.5459 H   0  0  0  0  0
   -0.3186    1.0886   -0.3219 H   0  0  0  0  0
   -1.0354   -1.7206    0.5299 H   0  0  0  0  0
   -1.5320   -1.9717   -1.8829 H   0  0  0  0  0
   -0.8975   -0.3562   -2.2105 H   0  0  0  0  0
   -3.3590   -1.0823   -0.7274 H   0  0  0  0  0
   -5.0724    0.3534   -0.7044 H   0  0  0  0  0
   -4.2116    3.2231   -1.4456 H   0  0  0  0  0
   -5.7370    4.7579   -0.1196 H   0  0  0  0  0
   -8.0621    5.5232    0.1775 H   0  0  0  0  0
   -9.9548    4.0579   -0.4749 H   0  0  0  0  0
   -9.5076    1.8167   -1.4394 H   0  0  0  0  0
   -7.1961    1.0395   -1.7590 H   0  0  0  0  0
   -0.7514    2.5598    1.2224 H   0  0  0  0  0
   -0.9932    0.7322    4.4786 H   0  0  0  0  0
   -2.0092    1.7042    6.4671 H   0  0  0  0  0
   -2.8429    5.3275    4.2906 H   0  0  0  0  0
   -1.8251    4.3561    2.2738 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732009

>  <PubChem CID>
127034681

>  <Formula>
C26H25BrN2O2

>  <Molecular Weight>
477.402000

>  <IUPAC Name>
(1R,2R,3R,4S)-N-(4-bromophenyl)-2-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC12C3C=CC2C(C3CNC(=O)C=CC4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)Br

>  <Isomeric SMILES>
C1CC12[C@@H]3C=C[C@H]2[C@H]([C@@H]3CNC(=O)/C=C/C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C26H25BrN2O2/c27-18-7-9-19(10-8-18)29-25(31)24-20(21-11-12-22(24)26(21)14-15-26)16-28-23(30)13-6-17-4-2-1-3-5-17/h1-13,20-22,24H,14-16H2,(H,28,30)(H,29,31)/b13-6+/t20-,21-,22+,24+/m1/s1

>  <InChI Key>
BBIBBQRTCFIGSO-GFCYERFHSA-N

