
 SCHEMBL2684838

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.0152   -1.6297    3.9653 C   0  0  0  0  0
   -0.2415   -2.0475    5.4152 C   0  0  0  0  0
    1.0008   -2.3886    6.1065 N   0  0  0  0  0
    1.9598   -1.2858    6.0875 C   0  0  0  0  0
    2.2977   -0.8762    4.6560 C   0  0  0  0  0
    1.0463   -0.4912    3.8527 C   0  0  0  0  0
    0.4306    0.8456    4.2955 C   0  0  0  0  0
    1.3287    1.9754    4.1566 N   0  0  0  0  0
    0.8591    3.2662    4.2953 C   0  0  0  0  0
   -0.3094    3.5179    4.5691 O   0  0  0  0  0
    1.9201    4.3176    4.0419 C   0  0  0  0  0
    1.3791    5.7642    3.8466 C   0  0  0  0  0
    0.6902    6.2231    5.1297 C   0  0  0  0  0
    1.6432    6.3956    6.0653 C   0  0  0  0  0
    2.9748    6.0501    5.4106 C   0  0  0  0  0
    2.9516    4.4961    5.2332 C   0  0  0  0  0
    4.2945    3.8816    4.8780 C   0  0  0  0  0
    4.3792    2.9210    4.1122 O   0  0  0  0  0
    5.3823    4.3806    5.5593 N   0  0  0  0  0
    6.7026    3.8085    5.4091 C   0  0  0  0  0
    7.7773    4.8475    5.6096 C   0  0  0  0  0
    8.2870    5.1231    6.8875 C   0  0  0  0  0
    9.2978    6.0743    7.0593 C   0  0  0  0  0
    9.7994    6.7594    5.9539 C   0  0  0  0  0
    9.2914    6.5120    4.6814 C   0  0  0  0  0
    8.2790    5.5635    4.5117 C   0  0  0  0  0
   11.1827    8.0277    6.1831 Br  0  0  0  0  0
    2.6952    6.4959    3.9941 C   0  0  0  0  0
    3.7256    6.6941    2.9164 C   0  0  0  0  0
    2.9582    7.8795    3.4661 C   0  0  0  0  0
    0.3862   -2.4997    3.4070 H   0  0  0  0  0
   -0.9310   -1.3396    3.4930 H   0  0  0  0  0
   -0.8966   -2.9261    5.4210 H   0  0  0  0  0
   -0.7721   -1.2578    5.9593 H   0  0  0  0  0
    0.7924   -2.6389    7.0729 H   0  0  0  0  0
    1.5730   -0.4331    6.6572 H   0  0  0  0  0
    2.8781   -1.6098    6.5892 H   0  0  0  0  0
    3.0281   -0.0606    4.6675 H   0  0  0  0  0
    2.7917   -1.7184    4.1523 H   0  0  0  0  0
    1.3348   -0.3916    2.7979 H   0  0  0  0  0
    0.0962    0.8237    5.3377 H   0  0  0  0  0
   -0.4571    1.0555    3.6848 H   0  0  0  0  0
    2.2957    1.8339    3.8724 H   0  0  0  0  0
    2.4387    4.0337    3.1148 H   0  0  0  0  0
    0.8215    5.9525    2.9278 H   0  0  0  0  0
   -0.3766    6.3339    5.2548 H   0  0  0  0  0
    1.4930    6.6848    7.0938 H   0  0  0  0  0
    3.8400    6.5135    5.8846 H   0  0  0  0  0
    2.6090    3.9909    6.1470 H   0  0  0  0  0
    5.2439    5.0107    6.3370 H   0  0  0  0  0
    6.8067    3.3390    4.4244 H   0  0  0  0  0
    6.8037    3.0107    6.1538 H   0  0  0  0  0
    7.9117    4.5896    7.7584 H   0  0  0  0  0
    9.6917    6.2669    8.0530 H   0  0  0  0  0
    9.6795    7.0441    3.8168 H   0  0  0  0  0
    7.8912    5.3757    3.5120 H   0  0  0  0  0
    3.4904    6.3659    1.9102 H   0  0  0  0  0
    4.7744    6.6118    3.1782 H   0  0  0  0  0
    3.4879    8.5792    4.1019 H   0  0  0  0  0
    2.2056    8.3357    2.8328 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 28  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2684838

>  <PubChem CID>
67496833

>  <Formula>
C24H30BrN3O2

>  <Molecular Weight>
472.427000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1CNC(=O)C2C3C=CC(C2C(=O)NCC4=CC=C(C=C4)Br)C35CC5

>  <Isomeric SMILES>
C1CNCCC1CNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NCC4=CC=C(C=C4)Br)C35CC5

>  <InChI Std. ID>
InChI=1S/C24H30BrN3O2/c25-17-3-1-15(2-4-17)13-27-22(29)20-18-5-6-19(24(18)9-10-24)21(20)23(30)28-14-16-7-11-26-12-8-16/h1-6,16,18-21,26H,7-14H2,(H,27,29)(H,28,30)/t18-,19+,20+,21+/m0/s1

>  <InChI Key>
CCQQFIYVDFKLBI-DOIPELPJSA-N

