
 BRL-25594

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2184   -9.3033   -5.0438 C   0  0  0  0  0
    4.6040   -8.3029   -4.2371 O   0  0  0  0  0
    3.3141   -8.5264   -3.8224 C   0  0  0  0  0
    2.4842   -9.5107   -4.3850 C   0  0  0  0  0
    1.1688   -9.7019   -3.9382 C   0  0  0  0  0
    0.7150   -8.9377   -2.8522 C   0  0  0  0  0
    1.5087   -7.9318   -2.3065 C   0  0  0  0  0
    2.8073   -7.7068   -2.7928 C   0  0  0  0  0
    3.5742   -6.6079   -2.1302 C   0  0  0  0  0
    2.9705   -5.6929   -1.5840 O   0  0  0  0  0
    4.9451   -6.7159   -2.1384 N   0  0  0  0  0
    5.8556   -5.7230   -1.5645 C   0  0  0  0  0
    5.6614   -5.5284   -0.0458 C   0  0  0  0  0
    6.4595   -6.5244    0.8193 C   0  0  0  0  0
    6.1593   -7.9834    0.4693 C   0  0  0  0  0
    7.1601   -8.3228   -0.6373 C   0  0  0  0  0
    7.9610   -7.0296   -0.8390 C   0  0  0  0  0
    7.3204   -6.0900   -1.8830 C   0  0  0  0  0
    7.8835   -6.3429    0.4675 N   0  0  0  0  0
    8.8219   -6.9316    1.4426 C   0  0  0  0  0
    8.7258   -6.3463    2.8359 C   0  0  0  0  0
    8.4266   -7.1739    3.9298 C   0  0  0  0  0
    8.3520   -6.6475    5.2200 C   0  0  0  0  0
    8.5769   -5.2889    5.4314 C   0  0  0  0  0
    8.8731   -4.4558    4.3539 C   0  0  0  0  0
    8.9479   -4.9811    3.0618 C   0  0  0  0  0
   -0.8597   -9.2006   -2.1869 Cl  0  0  0  0  0
    0.4316  -10.7922   -4.4392 N   0  0  0  0  0
    4.7983   -9.3005   -6.0542 H   0  0  0  0  0
    6.2821   -9.0579   -5.1223 H   0  0  0  0  0
    5.1413  -10.2934   -4.5818 H   0  0  0  0  0
    2.8415  -10.1509   -5.1851 H   0  0  0  0  0
    1.1272   -7.3278   -1.4849 H   0  0  0  0  0
    5.3246   -7.3802   -2.8081 H   0  0  0  0  0
    5.6051   -4.7838   -2.0742 H   0  0  0  0  0
    4.6048   -5.5744    0.2378 H   0  0  0  0  0
    5.9974   -4.5128    0.2092 H   0  0  0  0  0
    6.2376   -6.3072    1.8697 H   0  0  0  0  0
    6.3410   -8.6303    1.3357 H   0  0  0  0  0
    5.1222   -8.1442    0.1591 H   0  0  0  0  0
    7.8149   -9.1340   -0.2963 H   0  0  0  0  0
    6.6721   -8.6763   -1.5497 H   0  0  0  0  0
    8.9935   -7.2364   -1.1435 H   0  0  0  0  0
    7.9092   -5.1626   -1.9141 H   0  0  0  0  0
    7.3999   -6.5377   -2.8814 H   0  0  0  0  0
    9.8474   -6.7510    1.0932 H   0  0  0  0  0
    8.7198   -8.0214    1.5066 H   0  0  0  0  0
    8.2460   -8.2360    3.7824 H   0  0  0  0  0
    8.1176   -7.2975    6.0591 H   0  0  0  0  0
    8.5181   -4.8785    6.4361 H   0  0  0  0  0
    9.0434   -3.3954    4.5175 H   0  0  0  0  0
    9.1715   -4.3229    2.2248 H   0  0  0  0  0
    0.6039  -11.0029   -5.4170 H   0  0  0  0  0
   -0.5636  -10.7159   -4.2297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
BRL-25594

>  <PubChem CID>
10069545

>  <Formula>
C22H26ClN3O2

>  <Molecular Weight>
399.919000

>  <IUPAC Name>
4-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-2-methoxybenzamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4)Cl)N

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O2/c1-28-21-12-20(24)19(23)11-18(21)22(27)25-15-9-16-7-8-17(10-15)26(16)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13,24H2,1H3,(H,25,27)

>  <InChI Key>
BQHYHGXYIOWFJL-UHFFFAOYSA-N

