
 CHEMBL370680

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.7908   -0.2608    2.0371 C   0  0  0  0  0
    1.8020    0.3421    1.0184 C   0  0  0  0  0
    1.5748    1.8769    0.9769 C   0  0  0  0  0
    2.1200    2.6180    2.2021 C   0  0  0  0  0
    3.6065    2.3106    2.4212 C   0  0  0  0  0
    4.2173    3.1715    3.5086 C   0  0  0  0  0
    3.6493    4.1473    3.9864 O   0  0  0  0  0
    5.5000    2.8902    3.8284 O   0  0  0  0  0
    6.0645    1.5593    3.7481 C   0  0  0  0  0
    5.4223    0.6875    2.6586 C   0  0  0  0  0
    3.8759    0.8047    2.6382 C   0  0  0  0  0
    3.2943    0.0367    1.3916 C   0  0  0  0  0
    3.5319   -1.4794    1.3457 C   0  0  0  0  0
    3.9992   -2.1134    2.2889 O   0  0  0  0  0
    3.2026   -2.1676    0.0229 C   0  0  0  0  0
    1.7800   -1.8101   -0.4222 C   0  0  0  0  0
    1.4524   -0.3050   -0.3738 C   0  0  0  0  0
    2.0471    0.3939   -1.5973 C   0  0  0  0  0
    3.2055    0.7683   -1.7012 O   0  0  0  0  0
    1.0972    0.5171   -2.5648 O   0  0  0  0  0
    1.5337    1.1628   -3.7633 C   0  0  0  0  0
    4.1988   -1.7313   -0.9091 O   0  0  0  0  0
    4.3233   -2.4705   -2.0365 C   0  0  0  0  0
    3.6609   -3.4517   -2.3318 O   0  0  0  0  0
    3.3196    0.3117    3.9951 C   0  0  0  0  0
    7.5619    1.6452    3.6153 C   0  0  0  0  0
    8.3608    2.7254    3.9433 C   0  0  0  0  0
    9.6709    2.4503    3.7251 O   0  0  0  0  0
    9.7332    1.1790    3.2596 C   0  0  0  0  0
    8.4729    0.6362    3.1795 C   0  0  0  0  0
    1.0980   -1.2480    2.3950 H   0  0  0  0  0
   -0.2029   -0.3757    1.5877 H   0  0  0  0  0
    0.6261    0.3780    2.9056 H   0  0  0  0  0
    0.5058    2.0974    0.8655 H   0  0  0  0  0
    2.0656    2.3109    0.0984 H   0  0  0  0  0
    1.9851    3.6945    2.0359 H   0  0  0  0  0
    1.5360    2.3846    3.0983 H   0  0  0  0  0
    4.1217    2.6354    1.5029 H   0  0  0  0  0
    5.8828    1.1001    4.7284 H   0  0  0  0  0
    5.8176    0.9930    1.6793 H   0  0  0  0  0
    5.7334   -0.3542    2.7992 H   0  0  0  0  0
    3.9048    0.4105    0.5582 H   0  0  0  0  0
    3.2895   -3.2503    0.1783 H   0  0  0  0  0
    1.5975   -2.1816   -1.4376 H   0  0  0  0  0
    1.0740   -2.3402    0.2301 H   0  0  0  0  0
    0.3636   -0.2109   -0.5029 H   0  0  0  0  0
    2.1794    2.0217   -3.5537 H   0  0  0  0  0
    0.6482    1.5254   -4.2920 H   0  0  0  0  0
    2.0504    0.4383   -4.3999 H   0  0  0  0  0
    5.1161   -2.0400   -2.6659 H   0  0  0  0  0
    3.6060   -0.7226    4.2027 H   0  0  0  0  0
    2.2381    0.3733    4.0689 H   0  0  0  0  0
    3.6910    0.9065    4.8356 H   0  0  0  0  0
    8.1513    3.7130    4.3322 H   0  0  0  0  0
   10.7254    0.8094    3.0418 H   0  0  0  0  0
    8.2422   -0.3674    2.8487 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 17  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 23 50  1  0  0  0
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 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL370680

>  <PubChem CID>
11486901

>  <Formula>
C22H26O8

>  <Molecular Weight>
418.442000

>  <IUPAC Name>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-formyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OC=O)C)C4=COC=C4

>  <Isomeric SMILES>
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OC=O)C)C4=COC=C4

>  <InChI Std. ID>
InChI=1S/C22H26O8/c1-21-6-4-13-20(26)30-16(12-5-7-28-10-12)9-22(13,2)18(21)17(24)15(29-11-23)8-14(21)19(25)27-3/h5,7,10-11,13-16,18H,4,6,8-9H2,1-3H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1

>  <InChI Key>
DDNVUDRWHBFBKO-VOVNARLJSA-N

