
 CHEMBL3728401

 57 60  0  0  0  0  0  0  0  0999 V2000
    6.8396    3.3495    8.6872 C   0  0  0  0  0
    6.9255    4.1836    7.4025 C   0  0  0  0  0
    5.6293    5.0019    7.2201 C   0  0  0  0  0
    5.5091    5.9857    8.2433 O   0  0  0  0  0
    8.1251    5.0468    7.5146 N   0  0  0  0  0
    8.4519    5.7300    6.2518 C   0  0  0  0  0
    9.8277    6.4175    6.3390 C   0  0  0  0  0
   10.1051    7.2717    5.1976 N   0  0  0  0  0
   10.6330    6.7919    4.0184 C   0  0  0  0  0
   10.8377    5.5983    3.8153 O   0  0  0  0  0
   10.8372    7.8534    2.9529 C   0  0  0  0  0
   11.6577    9.0952    3.4278 C   0  0  0  0  0
   13.0515    8.6247    3.8446 C   0  0  0  0  0
   13.7081    8.2719    2.7203 C   0  0  0  0  0
   12.7426    8.4831    1.5532 C   0  0  0  0  0
   11.6826    7.3469    1.7226 C   0  0  0  0  0
   10.8279    7.1972    0.4768 C   0  0  0  0  0
   10.3478    8.1663   -0.0959 O   0  0  0  0  0
   10.6449    5.8771    0.0944 N   0  0  0  0  0
   10.0807    5.4278   -1.1184 C   0  0  0  0  0
    9.7538    6.2745   -2.1832 C   0  0  0  0  0
    9.2182    5.7620   -3.3695 C   0  0  0  0  0
    9.0100    4.3935   -3.4972 C   0  0  0  0  0
    9.3376    3.5341   -2.4526 C   0  0  0  0  0
    9.8758    4.0507   -1.2685 C   0  0  0  0  0
    8.2849    3.6998   -5.0995 Br  0  0  0  0  0
   11.9869    9.6863    2.0784 C   0  0  0  0  0
   11.1375   10.6477    1.2905 C   0  0  0  0  0
   12.4496   11.1086    1.8817 C   0  0  0  0  0
    7.7110    2.6921    8.7866 H   0  0  0  0  0
    5.9467    2.7137    8.6779 H   0  0  0  0  0
    6.7919    3.9805    9.5817 H   0  0  0  0  0
    7.0374    3.4913    6.5589 H   0  0  0  0  0
    4.7475    4.3543    7.2607 H   0  0  0  0  0
    5.6174    5.5164    6.2539 H   0  0  0  0  0
    6.4271    6.2673    8.4307 H   0  0  0  0  0
    8.9175    4.4546    7.7746 H   0  0  0  0  0
    7.6945    6.4917    6.0360 H   0  0  0  0  0
    8.4596    5.0203    5.4169 H   0  0  0  0  0
   10.6203    5.6648    6.4200 H   0  0  0  0  0
    9.8776    7.0592    7.2263 H   0  0  0  0  0
    9.8141    8.2394    5.2562 H   0  0  0  0  0
    9.8395    8.1708    2.6208 H   0  0  0  0  0
   11.1692    9.7684    4.1341 H   0  0  0  0  0
   13.4322    8.5930    4.8543 H   0  0  0  0  0
   14.7161    7.8937    2.6432 H   0  0  0  0  0
   13.2080    8.5936    0.5725 H   0  0  0  0  0
   12.1918    6.3933    1.9220 H   0  0  0  0  0
   10.9136    5.1636    0.7640 H   0  0  0  0  0
    9.9155    7.3470   -2.1324 H   0  0  0  0  0
    8.9743    6.4417   -4.1794 H   0  0  0  0  0
    9.1808    2.4632   -2.5472 H   0  0  0  0  0
   10.1263    3.3607   -0.4663 H   0  0  0  0  0
   10.2196   11.0104    1.7366 H   0  0  0  0  0
   11.0905   10.5427    0.2123 H   0  0  0  0  0
   13.2701   11.2921    1.1976 H   0  0  0  0  0
   12.4123   11.7876    2.7255 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  5  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  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 43  1  0  0  0
 12 27  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728401

>  <PubChem CID>
127035730

>  <Formula>
C22H28BrN3O3

>  <Molecular Weight>
462.388000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CO)NCCNC(=O)C1C2C=CC(C1C(=O)NC3=CC=C(C=C3)Br)C24CC4

>  <Isomeric SMILES>
CC(CO)NCCNC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)NC3=CC=C(C=C3)Br)C24CC4

>  <InChI Std. ID>
InChI=1S/C22H28BrN3O3/c1-13(12-27)24-10-11-25-20(28)18-16-6-7-17(22(16)8-9-22)19(18)21(29)26-15-4-2-14(23)3-5-15/h2-7,13,16-19,24,27H,8-12H2,1H3,(H,25,28)(H,26,29)/t13?,16-,17+,18-,19-/m1/s1

>  <InChI Key>
AXEVIDYKESCKDK-SMXSEESUSA-N

