
 CHEMBL50188

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.2775    0.6559   -1.8253 C   0  0  0  0  0
    1.7910    0.7708   -1.7010 C   0  0  0  0  0
    2.1905    1.9970   -0.8640 C   0  0  0  0  0
    3.6409    2.1115   -0.5950 N   0  0  0  0  0
    4.4205    2.1857   -1.8495 C   0  0  0  0  0
    5.9402    2.3070   -1.6740 C   0  0  0  0  0
    6.6512    2.2069   -3.0273 C   0  0  0  0  0
    8.0909    2.4195   -2.8873 N   0  0  0  0  0
    8.8628    1.3169   -2.5326 C   0  0  0  0  0
    8.4021    0.1798   -2.4184 O   0  0  0  0  0
   10.3448    1.5456   -2.3421 C   0  0  0  0  0
   10.6833    2.9635   -1.8876 C   0  0  0  0  0
   12.2175    3.1575   -1.8468 C   0  0  0  0  0
   12.4789    3.9943   -0.6046 C   0  0  0  0  0
   11.4765    3.4394    0.3886 C   0  0  0  0  0
   10.2090    3.2568   -0.4389 C   0  0  0  0  0
   10.0495    3.9246   -2.8928 C   0  0  0  0  0
    8.5557    3.7277   -3.0055 C   0  0  0  0  0
    7.8238    4.6896   -3.2402 O   0  0  0  0  0
    3.9682    3.2050    0.3668 C   0  0  0  0  0
    3.6968    4.6365   -0.1345 C   0  0  0  0  0
    3.8813    5.6589    0.9608 C   0  0  0  0  0
    3.9725    5.2545    2.2993 C   0  0  0  0  0
    4.1793    6.1920    3.3092 C   0  0  0  0  0
    4.2514    7.5466    2.9976 C   0  0  0  0  0
    4.1205    7.9672    1.6727 C   0  0  0  0  0
    3.9353    7.0321    0.6494 C   0  0  0  0  0
    3.7964    7.3448   -0.6784 O   0  0  0  0  0
    3.8022    8.7212   -1.0329 C   0  0  0  0  0
    3.8963    3.9490    2.7087 O   0  0  0  0  0
    3.2974    3.0687    1.7464 C   0  0  0  0  0
    0.0137   -0.2007   -2.4536 H   0  0  0  0  0
   -0.1466    1.5553   -2.2837 H   0  0  0  0  0
   -0.1889    0.5156   -0.8453 H   0  0  0  0  0
    2.2009    0.8403   -2.7139 H   0  0  0  0  0
    2.1864   -0.1434   -1.2432 H   0  0  0  0  0
    1.6530    1.9106    0.0864 H   0  0  0  0  0
    1.8177    2.8979   -1.3650 H   0  0  0  0  0
    4.0600    3.0126   -2.4742 H   0  0  0  0  0
    4.2572    1.2623   -2.4157 H   0  0  0  0  0
    6.3041    1.5175   -1.0048 H   0  0  0  0  0
    6.2040    3.2654   -1.2138 H   0  0  0  0  0
    6.2386    2.9483   -3.7216 H   0  0  0  0  0
    6.4718    1.2215   -3.4729 H   0  0  0  0  0
   10.7030    0.8201   -1.6009 H   0  0  0  0  0
   10.8340    1.3134   -3.2961 H   0  0  0  0  0
   12.6163    3.6377   -2.7464 H   0  0  0  0  0
   12.7290    2.1922   -1.7392 H   0  0  0  0  0
   13.5099    3.9008   -0.2519 H   0  0  0  0  0
   12.2768    5.0527   -0.8056 H   0  0  0  0  0
   11.8177    2.4701    0.7710 H   0  0  0  0  0
   11.3218    4.1063    1.2416 H   0  0  0  0  0
    9.5840    2.4619   -0.0183 H   0  0  0  0  0
    9.6228    4.1832   -0.3963 H   0  0  0  0  0
   10.2375    4.9640   -2.5979 H   0  0  0  0  0
   10.4729    3.7863   -3.8951 H   0  0  0  0  0
    5.0415    3.1329    0.5887 H   0  0  0  0  0
    2.6692    4.7339   -0.5018 H   0  0  0  0  0
    4.3767    4.8651   -0.9632 H   0  0  0  0  0
    4.2731    5.8644    4.3410 H   0  0  0  0  0
    4.4033    8.2770    3.7879 H   0  0  0  0  0
    4.1716    9.0321    1.4730 H   0  0  0  0  0
    3.6935    8.7862   -2.1199 H   0  0  0  0  0
    4.7516    9.1967   -0.7662 H   0  0  0  0  0
    2.9539    9.2461   -0.5812 H   0  0  0  0  0
    3.4302    2.0505    2.1292 H   0  0  0  0  0
    2.2198    3.2714    1.7157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  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 20  1  0  0  0
  4  5  1  0  0  0
  5  6  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  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50188

>  <PubChem CID>
10252000

>  <Formula>
C25H36N2O4

>  <Molecular Weight>
428.573000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3

>  <Isomeric SMILES>
CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3

>  <InChI Std. ID>
InChI=1S/C25H36N2O4/c1-3-12-26(19-15-20-21(30-2)8-6-9-22(20)31-18-19)13-7-14-27-23(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>
AGKVXTQIBHAKGE-UHFFFAOYSA-N

