
 CHEMBL50722

 76 78  0  0  0  0  0  0  0  0999 V2000
    2.3623   -0.7562    0.1339 C   0  0  0  0  0
    3.8006   -0.2619    0.0965 C   0  0  0  0  0
    3.8438    1.2646   -0.0955 C   0  0  0  0  0
    5.2186    1.7930   -0.2516 N   0  0  0  0  0
    5.7570    1.3625   -1.5598 C   0  0  0  0  0
    7.1675    0.7776   -1.4502 C   0  0  0  0  0
    7.5489    0.2078   -2.8091 C   0  0  0  0  0
    8.9646    0.0521   -2.9174 O   0  0  0  0  0
    9.2471   -0.2684   -4.2694 N   0  0  0  0  0
    9.3480   -1.6250   -4.5395 C   0  0  0  0  0
    9.1763   -2.5223   -3.7151 O   0  0  0  0  0
    9.5833   -1.9559   -5.9948 C   0  0  0  0  0
   10.4151   -0.8902   -6.7248 C   0  0  0  0  0
   10.5357   -1.2501   -8.2204 C   0  0  0  0  0
   11.8594   -1.9994   -8.3873 C   0  0  0  0  0
   12.5226   -2.0238   -7.0171 C   0  0  0  0  0
   11.8824   -0.8689   -6.2633 C   0  0  0  0  0
    9.7325    0.4661   -6.5445 C   0  0  0  0  0
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    9.4519    1.9980   -4.7394 O   0  0  0  0  0
    5.2555    3.2904   -0.1333 C   0  0  0  0  0
    4.6945    3.8208    1.2051 C   0  0  0  0  0
    4.9201    5.3039    1.3651 C   0  0  0  0  0
    5.8880    5.9527    0.5929 C   0  0  0  0  0
    6.0864    7.3276    0.7084 C   0  0  0  0  0
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    4.3825    7.4287    2.4123 C   0  0  0  0  0
    4.1628    6.0529    2.2860 C   0  0  0  0  0
    3.2540    5.3485    3.0339 O   0  0  0  0  0
    2.1648    6.0915    3.5667 C   0  0  0  0  0
    6.6619    5.3239   -0.3395 O   0  0  0  0  0
    6.6744    3.8946   -0.2502 C   0  0  0  0  0
   -1.1095   -0.7614    0.7256 C   0  0  0  0  0
   -0.9029   -1.9344    0.4887 O   0  0  0  0  0
   -1.6577    0.2523   -0.3228 C   0  0  0  0  0
   -1.8693    0.0479   -1.4976 O   0  0  0  0  0
   -1.8668    1.4555    0.2535 O   0  0  0  0  0
   -0.8852   -0.1577    1.9124 O   0  0  0  0  0
    1.8529   -0.5466   -0.8128 H   0  0  0  0  0
    1.8060   -0.2691    0.9398 H   0  0  0  0  0
    2.3326   -1.8370    0.3016 H   0  0  0  0  0
    4.3223   -0.7976   -0.7023 H   0  0  0  0  0
    4.2996   -0.5269    1.0361 H   0  0  0  0  0
    3.3688    1.6773    0.7983 H   0  0  0  0  0
    3.2230    1.5637   -0.9508 H   0  0  0  0  0
    5.7434    2.1860   -2.2864 H   0  0  0  0  0
    5.1209    0.6012   -2.0279 H   0  0  0  0  0
    7.2061   -0.0205   -0.6985 H   0  0  0  0  0
    7.8999    1.5273   -1.1358 H   0  0  0  0  0
    7.1977    0.8801   -3.6018 H   0  0  0  0  0
    7.0651   -0.7666   -2.9475 H   0  0  0  0  0
   10.0619   -2.9398   -6.0464 H   0  0  0  0  0
    8.5924   -2.0529   -6.4578 H   0  0  0  0  0
   10.5559   -0.3483   -8.8448 H   0  0  0  0  0
    9.6933   -1.8565   -8.5727 H   0  0  0  0  0
   11.7058   -3.0128   -8.7717 H   0  0  0  0  0
   12.4930   -1.4691   -9.1075 H   0  0  0  0  0
   12.3126   -2.9740   -6.5133 H   0  0  0  0  0
   13.6096   -1.9206   -7.0838 H   0  0  0  0  0
   12.0043   -0.9774   -5.1813 H   0  0  0  0  0
   12.3670    0.0703   -6.5592 H   0  0  0  0  0
   10.3364    1.2623   -6.9964 H   0  0  0  0  0
    8.7532    0.4750   -7.0399 H   0  0  0  0  0
    4.6397    3.7211   -0.9376 H   0  0  0  0  0
    5.1651    3.3020    2.0499 H   0  0  0  0  0
    3.6155    3.6400    1.2447 H   0  0  0  0  0
    6.8339    7.8186    0.0905 H   0  0  0  0  0
    5.5047    9.1350    1.7174 H   0  0  0  0  0
    3.8343    8.0306    3.1289 H   0  0  0  0  0
    1.4528    5.3777    3.9921 H   0  0  0  0  0
    1.6465    6.6524    2.7813 H   0  0  0  0  0
    2.4927    6.7517    4.3752 H   0  0  0  0  0
    7.1649    3.5712   -1.1707 H   0  0  0  0  0
    7.3175    3.5881    0.5853 H   0  0  0  0  0
   -2.2175    1.9994   -0.4879 H   0  0  0  0  0
   -1.1448    0.7898    1.8446 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
  2 43  1  0  0  0
  3  4  1  0  0  0
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  4 21  1  0  0  0
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  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
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 21 32  1  0  0  0
 21 22  1  0  0  0
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 23 24  2  0  0  0
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 27 69  1  0  0  0
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 31 32  1  0  0  0
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 33 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL50722

>  <PubChem CID>
44295541

>  <Formula>
C27H38N2O9

>  <Molecular Weight>
534.606000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C25H36N2O5.C2H2O4/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;3-1(4)2(5)6/h6,8-9,19H,3-5,7,10-18H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
AHVSCLQWBPQCNA-UHFFFAOYSA-N

