
 CHEMBL271077

 64 67  0  0  0  0  0  0  0  0999 V2000
   -0.2074   -0.2762    1.8507 C   0  0  0  0  0
    1.0414    0.3989    1.2142 C   0  0  0  0  0
    0.6698    1.8869    0.9478 C   0  0  0  0  0
    0.7190    2.7834    2.1933 C   0  0  0  0  0
    2.0782    2.6780    2.8973 C   0  0  0  0  0
    2.2571    3.7066    3.9988 C   0  0  0  0  0
    1.4952    4.6521    4.1613 O   0  0  0  0  0
    3.4092    3.6090    4.7041 O   0  0  0  0  0
    4.0164    2.3352    5.0087 C   0  0  0  0  0
    3.8156    1.2779    3.9182 C   0  0  0  0  0
    2.3644    1.2419    3.3821 C   0  0  0  0  0
    2.3070    0.3097    2.1232 C   0  0  0  0  0
    2.6516   -1.1600    2.3615 C   0  0  0  0  0
    2.7168   -1.6657    3.4790 O   0  0  0  0  0
    2.9842   -1.9651    1.1055 C   0  0  0  0  0
    1.8398   -1.8214    0.0900 C   0  0  0  0  0
    1.3233   -0.3796   -0.1322 C   0  0  0  0  0
    2.2209    0.3324   -1.1444 C   0  0  0  0  0
    3.1440    1.0891   -0.8685 O   0  0  0  0  0
    1.8091    0.0186   -2.4060 O   0  0  0  0  0
    2.5109    0.6669   -3.4686 C   0  0  0  0  0
    4.2040   -1.5736    0.4900 O   0  0  0  0  0
    5.3456   -1.7052    1.3409 C   0  0  0  0  0
    5.5287   -3.0399    1.7991 O   0  0  0  0  0
    6.7426   -3.1632    2.5439 C   0  0  0  0  0
    6.8547   -4.5497    3.1531 C   0  0  0  0  0
    8.0480   -4.6572    3.7972 F   0  0  0  0  0
    1.4138    0.8302    4.5305 C   0  0  0  0  0
    5.4777    2.5112    5.2983 C   0  0  0  0  0
    6.3595    3.3733    4.6761 C   0  0  0  0  0
    7.6110    3.2337    5.1801 O   0  0  0  0  0
    7.5440    2.2828    6.1450 C   0  0  0  0  0
    6.2597    1.8054    6.2589 C   0  0  0  0  0
    0.0212   -1.2475    2.2984 H   0  0  0  0  0
   -0.9857   -0.4443    1.0958 H   0  0  0  0  0
   -0.6848    0.3417    2.6116 H   0  0  0  0  0
   -0.3288    1.9519    0.4967 H   0  0  0  0  0
    1.3511    2.3336    0.2172 H   0  0  0  0  0
    0.5448    3.8196    1.8758 H   0  0  0  0  0
   -0.1010    2.5456    2.8791 H   0  0  0  0  0
    2.8336    2.9613    2.1480 H   0  0  0  0  0
    3.5441    1.9935    5.9383 H   0  0  0  0  0
    4.4968    1.4967    3.0829 H   0  0  0  0  0
    4.1224    0.2983    4.3045 H   0  0  0  0  0
    3.1458    0.6643    1.5077 H   0  0  0  0  0
    3.0499   -3.0250    1.3795 H   0  0  0  0  0
    2.1610   -2.2460   -0.8702 H   0  0  0  0  0
    0.9961   -2.4320    0.4350 H   0  0  0  0  0
    0.3537   -0.4601   -0.6483 H   0  0  0  0  0
    2.3818    0.0639   -4.3721 H   0  0  0  0  0
    3.5821    0.7537   -3.2651 H   0  0  0  0  0
    2.0702    1.6526   -3.6444 H   0  0  0  0  0
    5.2598   -1.0193    2.1917 H   0  0  0  0  0
    6.2165   -1.4012    0.7507 H   0  0  0  0  0
    6.7773   -2.4148    3.3445 H   0  0  0  0  0
    7.5983   -2.9874    1.8819 H   0  0  0  0  0
    6.8016   -5.3301    2.3887 H   0  0  0  0  0
    6.0542   -4.7310    3.8773 H   0  0  0  0  0
    1.6856   -0.1350    4.9646 H   0  0  0  0  0
    0.3716    0.7707    4.2293 H   0  0  0  0  0
    1.4314    1.5500    5.3556 H   0  0  0  0  0
    6.2528    4.1099    3.8910 H   0  0  0  0  0
    8.4748    2.0616    6.6486 H   0  0  0  0  0
    5.9278    1.0404    6.9475 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 41  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 29  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 45  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 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
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 24 25  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271077

>  <PubChem CID>
44456375

>  <Formula>
C24H31FO8

>  <Molecular Weight>
466.502000

>  <IUPAC Name>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(2-fluoroethoxymethoxy)-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>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C24H31FO8/c1-23-6-4-15-22(28)33-18(14-5-8-30-12-14)11-24(15,2)20(23)19(26)17(32-13-31-9-7-25)10-16(23)21(27)29-3/h5,8,12,15-18,20H,4,6-7,9-11,13H2,1-3H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1

>  <InChI Key>
BESVDGAGHUYOPY-WFOQEEKOSA-N

