
 SCHEMBL2683029

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.1063    1.7882    1.6768 C   0  0  0  0  0
    3.4070    3.2906    1.8397 C   0  0  0  0  0
    2.1416    3.9854    2.3869 C   0  0  0  0  0
    4.6029    3.5284    2.8003 C   0  0  0  0  0
    4.3992    3.0000    4.1488 N   0  0  0  0  0
    3.7340    3.9190    0.4623 C   0  0  0  0  0
    4.9110    3.3384   -0.1677 N   0  0  0  0  0
    5.8672    4.1145   -0.7837 C   0  0  0  0  0
    5.8463    5.3426   -0.7833 O   0  0  0  0  0
    6.9567    3.2924   -1.4392 C   0  0  0  0  0
    7.9584    4.1577   -2.2649 C   0  0  0  0  0
    8.7434    3.1371   -3.0890 C   0  0  0  0  0
    9.5442    2.4683   -2.2350 C   0  0  0  0  0
    9.3144    3.0563   -0.8441 C   0  0  0  0  0
    7.8926    2.6339   -0.3569 C   0  0  0  0  0
    7.7328    1.1335   -0.2080 C   0  0  0  0  0
    6.8267    0.4941   -0.7305 O   0  0  0  0  0
    8.6602    0.5875    0.6527 N   0  0  0  0  0
    8.6995   -0.8226    0.9762 C   0  0  0  0  0
   10.0849   -1.2854    1.3808 C   0  0  0  0  0
   10.5143   -2.5726    1.0156 C   0  0  0  0  0
   11.7840   -3.0364    1.3757 C   0  0  0  0  0
   12.6378   -2.2179    2.1086 C   0  0  0  0  0
   12.2252   -0.9499    2.5042 C   0  0  0  0  0
   10.9504   -0.4932    2.1559 C   0  0  0  0  0
   14.3629   -2.8311    2.5768 Br  0  0  0  0  0
    9.0017    4.4833   -1.2149 C   0  0  0  0  0
   10.0425    5.5590   -1.3797 C   0  0  0  0  0
    9.0111    5.6581   -0.2763 C   0  0  0  0  0
    4.0008    1.2268    1.3857 H   0  0  0  0  0
    2.3416    1.6232    0.9079 H   0  0  0  0  0
    2.7290    1.3477    2.6058 H   0  0  0  0  0
    1.3037    3.8842    1.6872 H   0  0  0  0  0
    2.3152    5.0554    2.5442 H   0  0  0  0  0
    1.8234    3.5544    3.3417 H   0  0  0  0  0
    4.7964    4.6042    2.8826 H   0  0  0  0  0
    5.5149    3.0729    2.3951 H   0  0  0  0  0
    5.2122    3.2214    4.7222 H   0  0  0  0  0
    4.3432    1.9838    4.1165 H   0  0  0  0  0
    3.8699    5.0013    0.5664 H   0  0  0  0  0
    2.9040    3.7680   -0.2378 H   0  0  0  0  0
    4.8852    2.3500   -0.4044 H   0  0  0  0  0
    6.4608    2.5573   -2.0899 H   0  0  0  0  0
    7.5576    5.0028   -2.8268 H   0  0  0  0  0
    8.6383    2.9731   -4.1508 H   0  0  0  0  0
   10.2180    1.6603   -2.4758 H   0  0  0  0  0
   10.1379    2.9137   -0.1426 H   0  0  0  0  0
    7.6935    3.0782    0.6284 H   0  0  0  0  0
    9.1434    1.2229    1.2678 H   0  0  0  0  0
    8.3501   -1.3874    0.1049 H   0  0  0  0  0
    8.0000   -1.0007    1.8002 H   0  0  0  0  0
    9.8613   -3.2277    0.4408 H   0  0  0  0  0
   12.0961   -4.0342    1.0760 H   0  0  0  0  0
   12.8842   -0.3086    3.0841 H   0  0  0  0  0
   10.6553    0.4922    2.5013 H   0  0  0  0  0
    9.9481    6.2381   -2.2201 H   0  0  0  0  0
   11.0656    5.3313   -1.1046 H   0  0  0  0  0
    9.3506    5.5099    0.7419 H   0  0  0  0  0
    8.2369    6.4113   -0.3805 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  6  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
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  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
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  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 11 12  1  0  0  0
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 29 59  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2683029

>  <PubChem CID>
67495766

>  <Formula>
C23H30BrN3O2

>  <Molecular Weight>
460.416000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(CN)CNC(=O)C1C2C=CC(C1C(=O)NCC3=CC=C(C=C3)Br)C24CC4

>  <Isomeric SMILES>
CC(C)(CN)CNC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)NCC3=CC=C(C=C3)Br)C24CC4

>  <InChI Std. ID>
InChI=1S/C23H30BrN3O2/c1-22(2,12-25)13-27-21(29)19-17-8-7-16(23(17)9-10-23)18(19)20(28)26-11-14-3-5-15(24)6-4-14/h3-8,16-19H,9-13,25H2,1-2H3,(H,26,28)(H,27,29)/t16-,17+,18+,19+/m0/s1

>  <InChI Key>
CKYVVFHKUHKNAC-WJFTUGDTSA-N

