
 CHEMBL301060

 78 80  0  0  0  0  0  0  0  0999 V2000
    4.6781   -0.9388    0.4237 C   0  0  0  0  0
    3.8433   -0.2835   -0.6666 C   0  0  0  0  0
    3.7698    1.2491   -0.5533 C   0  0  0  0  0
    5.0550    1.9562   -0.6223 N   0  0  0  0  0
    5.8908    1.6373   -1.7928 C   0  0  0  0  0
    5.2549    1.7579   -3.1882 C   0  0  0  0  0
    6.2287    1.3100   -4.2853 C   0  0  0  0  0
    5.6530    1.5843   -5.6799 C   0  0  0  0  0
    6.5627    1.1570   -6.7435 N   0  0  0  0  0
    7.5302    2.0669   -7.1599 C   0  0  0  0  0
    7.6757    3.1783   -6.6482 O   0  0  0  0  0
    8.4824    1.6115   -8.2444 C   0  0  0  0  0
    7.8858    0.5438   -9.1666 C   0  0  0  0  0
    8.9599    0.0476  -10.1694 C   0  0  0  0  0
    8.5369    0.5387  -11.5539 C   0  0  0  0  0
    7.5010    1.6176  -11.2998 C   0  0  0  0  0
    6.7682    1.1086  -10.0680 C   0  0  0  0  0
    7.4029   -0.5968   -8.2760 C   0  0  0  0  0
    6.4314   -0.1481   -7.2085 C   0  0  0  0  0
    5.6187   -0.9504   -6.7466 O   0  0  0  0  0
    5.0013    3.4057   -0.2900 C   0  0  0  0  0
    4.1689    4.2837   -1.2380 C   0  0  0  0  0
    3.9184    5.6643   -0.6908 C   0  0  0  0  0
    4.1942    5.9625    0.6467 C   0  0  0  0  0
    3.9816    7.2492    1.1404 C   0  0  0  0  0
    3.4593    8.2401    0.3108 C   0  0  0  0  0
    3.1637    7.9506   -1.0216 C   0  0  0  0  0
    3.4046    6.6716   -1.5289 C   0  0  0  0  0
    3.1227    6.3049   -2.8216 O   0  0  0  0  0
    3.3166    7.3225   -3.7979 C   0  0  0  0  0
    4.7132    5.0564    1.5317 O   0  0  0  0  0
    4.5201    3.6865    1.1484 C   0  0  0  0  0
   -1.0048   -1.0972    0.7581 C   0  0  0  0  0
   -0.9948   -2.3054    0.6453 O   0  0  0  0  0
   -1.7377   -0.1249   -0.1991 C   0  0  0  0  0
   -1.6896    1.0820   -0.0223 O   0  0  0  0  0
   -2.4016   -0.7005   -1.1995 O   0  0  0  0  0
   -0.3759   -0.3994    1.7314 O   0  0  0  0  0
    4.2666   -0.7251    1.4142 H   0  0  0  0  0
    5.7166   -0.5980    0.4004 H   0  0  0  0  0
    4.6811   -2.0259    0.2867 H   0  0  0  0  0
    2.8216   -0.6793   -0.6033 H   0  0  0  0  0
    4.2239   -0.5842   -1.6479 H   0  0  0  0  0
    3.2885    1.4580    0.4096 H   0  0  0  0  0
    3.0845    1.6147   -1.3246 H   0  0  0  0  0
    6.2574    0.6101   -1.6729 H   0  0  0  0  0
    6.8024    2.2481   -1.7615 H   0  0  0  0  0
    4.9632    2.7893   -3.3913 H   0  0  0  0  0
    4.3463    1.1510   -3.2578 H   0  0  0  0  0
    6.4418    0.2397   -4.1721 H   0  0  0  0  0
    7.1843    1.8356   -4.1720 H   0  0  0  0  0
    5.4509    2.6564   -5.7918 H   0  0  0  0  0
    4.6915    1.0692   -5.7928 H   0  0  0  0  0
    8.7806    2.4944   -8.8221 H   0  0  0  0  0
    9.3799    1.2312   -7.7400 H   0  0  0  0  0
    9.0473   -1.0452  -10.1795 H   0  0  0  0  0
    9.9531    0.4408   -9.9224 H   0  0  0  0  0
    9.3856    0.9092  -12.1371 H   0  0  0  0  0
    8.0851   -0.2882  -12.1147 H   0  0  0  0  0
    7.9893    2.5765  -11.0926 H   0  0  0  0  0
    6.8315    1.7554  -12.1539 H   0  0  0  0  0
    6.1811    1.9026   -9.5975 H   0  0  0  0  0
    6.0717    0.3142  -10.3663 H   0  0  0  0  0
    6.9074   -1.3648   -8.8828 H   0  0  0  0  0
    8.2472   -1.0765   -7.7650 H   0  0  0  0  0
    6.0329    3.7878   -0.3233 H   0  0  0  0  0
    3.1940    3.8283   -1.4428 H   0  0  0  0  0
    4.7101    4.3940   -2.1811 H   0  0  0  0  0
    4.2112    7.4751    2.1785 H   0  0  0  0  0
    3.2756    9.2362    0.7050 H   0  0  0  0  0
    2.7335    8.7322   -1.6392 H   0  0  0  0  0
    3.3481    6.8379   -4.7796 H   0  0  0  0  0
    4.2685    7.8459   -3.6546 H   0  0  0  0  0
    2.4778    8.0237   -3.7994 H   0  0  0  0  0
    5.0986    3.0819    1.8574 H   0  0  0  0  0
    3.4627    3.4378    1.2956 H   0  0  0  0  0
   -2.8075    0.0246   -1.7141 H   0  0  0  0  0
   -0.5401    0.5643    1.6139 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
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  3  4  1  0  0  0
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  4 21  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
 12 13  1  0  0  0
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 17 62  1  0  0  0
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 19 20  2  0  0  0
 21 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL301060

>  <PubChem CID>
24833969

>  <Formula>
C28H40N2O8

>  <Molecular Weight>
532.634000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H38N2O4.C2H2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;3-1(4)2(5)6/h8-10,20H,3-7,11-19H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
DUEPDEGQJUXNFY-UHFFFAOYSA-N

