
 CHEMBL11787

 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.6041    4.9366   -4.4535 C   0  0  0  0  0
   -1.0215    3.5639   -3.9598 C   0  0  0  0  0
    0.1434    3.0691   -3.0979 C   0  0  0  0  0
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    4.1497    2.7279   -3.6797 O   0  0  0  0  0
    3.1304    2.8437   -1.6105 N   0  0  0  0  0
    2.2402    3.4289   -0.7158 C   0  0  0  0  0
    2.2497    3.1959    0.4937 O   0  0  0  0  0
    1.2830    4.4632   -1.2675 C   0  0  0  0  0
    4.0714    1.8592   -1.0719 C   0  0  0  0  0
    5.3582    2.5235   -0.5697 C   0  0  0  0  0
    6.3398    1.4915   -0.0101 C   0  0  0  0  0
    7.6230    2.1606    0.4896 C   0  0  0  0  0
    8.5501    1.1430    0.9840 N   0  0  0  0  0
    9.7907    1.7489    1.4916 C   0  0  0  0  0
   10.7705    0.7059    2.0618 C   0  0  0  0  0
   11.1623   -0.3494    1.0343 C   0  0  0  0  0
   12.1733   -1.2092    1.5756 O   0  0  0  0  0
   11.8413   -1.6596    2.8359 C   0  0  0  0  0
   10.8593   -1.0287    3.6121 C   0  0  0  0  0
   10.1613    0.0815    3.2065 O   0  0  0  0  0
   10.5351   -1.5259    4.8696 C   0  0  0  0  0
   11.2093   -2.6389    5.3728 C   0  0  0  0  0
   12.2132   -3.2728    4.6233 C   0  0  0  0  0
   12.8934   -4.3901    5.1359 C   0  0  0  0  0
   13.8869   -5.0283    4.3924 C   0  0  0  0  0
   14.2135   -4.5582    3.1259 C   0  0  0  0  0
   13.5480   -3.4481    2.6031 C   0  0  0  0  0
   12.5409   -2.7831    3.3351 C   0  0  0  0  0
   -1.4621    5.5581   -4.7255 H   0  0  0  0  0
    0.0455    4.8492   -5.3315 H   0  0  0  0  0
   -1.9244    3.6494   -3.3427 H   0  0  0  0  0
   -1.2469    2.8797   -4.7835 H   0  0  0  0  0
   -0.2467    2.5723   -2.2020 H   0  0  0  0  0
    0.7162    2.3174   -3.6535 H   0  0  0  0  0
    0.7683    6.3675   -3.5526 H   0  0  0  0  0
   -0.5490    5.8303   -2.5017 H   0  0  0  0  0
    2.2182    4.1006   -4.5499 H   0  0  0  0  0
    2.8860    5.2293   -3.3631 H   0  0  0  0  0
    0.3464    4.3865   -0.7017 H   0  0  0  0  0
    1.7169    5.4476   -1.0536 H   0  0  0  0  0
    4.3100    1.1247   -1.8500 H   0  0  0  0  0
    3.5921    1.3099   -0.2528 H   0  0  0  0  0
    5.1167    3.2611    0.2054 H   0  0  0  0  0
    5.8337    3.0759   -1.3896 H   0  0  0  0  0
    6.5829    0.7594   -0.7904 H   0  0  0  0  0
    5.8632    0.9424    0.8118 H   0  0  0  0  0
    7.3783    2.8737    1.2862 H   0  0  0  0  0
    8.0872    2.7163   -0.3339 H   0  0  0  0  0
    8.1145    0.6177    1.7468 H   0  0  0  0  0
    9.5400    2.4598    2.2888 H   0  0  0  0  0
   10.2880    2.3003    0.6849 H   0  0  0  0  0
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   11.5813    0.1207    0.1385 H   0  0  0  0  0
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    9.7658   -1.0422    5.4644 H   0  0  0  0  0
   10.9454   -3.0077    6.3618 H   0  0  0  0  0
   12.6520   -4.7753    6.1243 H   0  0  0  0  0
   14.4031   -5.8919    4.8025 H   0  0  0  0  0
   14.9845   -5.0529    2.5411 H   0  0  0  0  0
   13.8181   -3.0975    1.6087 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11787

>  <PubChem CID>
44267852

>  <Formula>
C26H32N2O4

>  <Molecular Weight>
436.552000

>  <IUPAC Name>
8-[4-(2,3-dihydrobenzo[f][1,4]benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=C(O3)C=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=C(O3)C=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C26H32N2O4/c29-23-15-26(11-3-4-12-26)16-24(30)28(23)14-6-5-13-27-17-20-18-31-25-21-8-2-1-7-19(21)9-10-22(25)32-20/h1-2,7-10,20,27H,3-6,11-18H2

>  <InChI Key>
CPZXZWSBPRKTEA-UHFFFAOYSA-N

