
 CHEMBL50722

 68 71  0  0  0  0  0  0  0  0999 V2000
    0.8722   -0.2355    0.4765 C   0  0  0  0  0
    2.3485   -0.0745    0.1391 C   0  0  0  0  0
    2.7645    1.4052    0.1771 C   0  0  0  0  0
    4.1909    1.6802   -0.1148 N   0  0  0  0  0
    4.6190    1.0523   -1.3819 C   0  0  0  0  0
    6.0855    1.2731   -1.7666 C   0  0  0  0  0
    6.4757    0.3787   -2.9466 C   0  0  0  0  0
    7.8152    0.6227   -3.3927 O   0  0  0  0  0
    8.7255    0.1609   -2.4069 N   0  0  0  0  0
    9.4034    1.1846   -1.7582 C   0  0  0  0  0
    9.2342    2.3865   -1.9595 O   0  0  0  0  0
   10.3610    0.7120   -0.6902 C   0  0  0  0  0
   11.1386   -0.5453   -1.1068 C   0  0  0  0  0
   12.0054   -1.0381    0.0765 C   0  0  0  0  0
   13.4449   -0.6106   -0.2153 C   0  0  0  0  0
   13.3822    0.2768   -1.4473 C   0  0  0  0  0
   12.1737   -0.2464   -2.2078 C   0  0  0  0  0
   10.1363   -1.6210   -1.5320 C   0  0  0  0  0
    9.1655   -1.1425   -2.5896 C   0  0  0  0  0
    8.7790   -1.9022   -3.4758 O   0  0  0  0  0
    4.5169    3.1397   -0.0395 C   0  0  0  0  0
    3.8892    4.0089   -1.1473 C   0  0  0  0  0
    4.0015    5.4856   -0.8649 C   0  0  0  0  0
    4.4234    5.9406    0.3898 C   0  0  0  0  0
    4.5478    7.3054    0.6414 C   0  0  0  0  0
    4.2129    8.2290   -0.3455 C   0  0  0  0  0
    3.7587    7.7891   -1.5905 C   0  0  0  0  0
    3.6493    6.4215   -1.8579 C   0  0  0  0  0
    3.2052    5.8877   -3.0406 O   0  0  0  0  0
    2.8444    6.7925   -4.0751 C   0  0  0  0  0
    4.7582    5.1080    1.4246 O   0  0  0  0  0
    4.1889    3.7958    1.3161 C   0  0  0  0  0
    0.5862   -1.2908    0.4290 H   0  0  0  0  0
    0.2491    0.3146   -0.2369 H   0  0  0  0  0
    0.6529    0.1350    1.4823 H   0  0  0  0  0
    2.4996   -0.4990   -0.8587 H   0  0  0  0  0
    2.9525   -0.6548    0.8458 H   0  0  0  0  0
    2.5366    1.7640    1.1872 H   0  0  0  0  0
    2.1167    1.9528   -0.5152 H   0  0  0  0  0
    3.9717    1.3696   -2.2087 H   0  0  0  0  0
    4.5048   -0.0324   -1.2794 H   0  0  0  0  0
    6.7248    1.0519   -0.9039 H   0  0  0  0  0
    6.2788    2.3158   -2.0407 H   0  0  0  0  0
    5.8182    0.5853   -3.7982 H   0  0  0  0  0
    6.3525   -0.6824   -2.6972 H   0  0  0  0  0
   11.0407    1.5374   -0.4505 H   0  0  0  0  0
    9.7607    0.5181    0.2082 H   0  0  0  0  0
   11.9675   -2.1289    0.1825 H   0  0  0  0  0
   11.6679   -0.6199    1.0322 H   0  0  0  0  0
   13.8993   -0.0937    0.6356 H   0  0  0  0  0
   14.0536   -1.4984   -0.4236 H   0  0  0  0  0
   13.2344    1.3226   -1.1559 H   0  0  0  0  0
   14.3001    0.2224   -2.0398 H   0  0  0  0  0
   11.8245    0.4744   -2.9535 H   0  0  0  0  0
   12.4517   -1.1652   -2.7394 H   0  0  0  0  0
   10.6624   -2.5006   -1.9222 H   0  0  0  0  0
    9.5381   -1.9535   -0.6741 H   0  0  0  0  0
    5.6078    3.2377   -0.1287 H   0  0  0  0  0
    2.8228    3.7886   -1.2606 H   0  0  0  0  0
    4.3802    3.7853   -2.1016 H   0  0  0  0  0
    4.8940    7.6482    1.6127 H   0  0  0  0  0
    4.3000    9.2934   -0.1437 H   0  0  0  0  0
    3.4997    8.5397   -2.3295 H   0  0  0  0  0
    2.5123    6.2006   -4.9336 H   0  0  0  0  0
    3.7047    7.3893   -4.3946 H   0  0  0  0  0
    2.0087    7.4300   -3.7689 H   0  0  0  0  0
    4.6179    3.2015    2.1311 H   0  0  0  0  0
    3.1099    3.8722    1.4987 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 21  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
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 12 13  1  0  0  0
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 18 57  1  0  0  0
 19 20  2  0  0  0
 21 32  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
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 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 31  1  0  0  0
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 25 61  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 64  1  0  0  0
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 30 66  1  0  0  0
 31 32  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50722

>  <PubChem CID>
10321248

>  <Formula>
C25H36N2O5

>  <Molecular Weight>
444.572000

>  <IUPAC Name>
8-[3-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]propoxy]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3

>  <Isomeric SMILES>
CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3

>  <InChI Std. ID>
InChI=1S/C25H36N2O5/c1-3-12-26(19-15-20-21(30-2)8-6-9-22(20)31-18-19)13-7-14-32-27-23(28)16-25(17-24(27)29)10-4-5-11-25/h6,8-9,19H,3-5,7,10-18H2,1-2H3

>  <InChI Key>
AHHHNGSCPKOKHX-UHFFFAOYSA-N

