
 CHEMBL500551

 72 76  0  0  0  0  0  0  0  0999 V2000
    6.7878    1.2915   -5.0454 C   0  0  0  0  0
    6.3330    2.6646   -4.5944 C   0  0  0  0  0
    6.0206    2.6384   -3.1946 O   0  0  0  0  0
    4.7142    2.4556   -2.8688 C   0  0  0  0  0
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    4.4718    2.5852   -1.5079 N   0  0  0  0  0
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    5.4979    2.8139   -0.4756 C   0  0  0  0  0
    6.4341    1.6138   -0.2909 C   0  0  0  0  0
    7.3716    1.8442    0.8953 C   0  0  0  0  0
    8.1866    3.1402    0.7299 C   0  0  0  0  0
    7.2793    4.3659    0.4829 C   0  0  0  0  0
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    8.0957    5.6455    0.2123 C   0  0  0  0  0
    9.5985    5.4735    0.4022 C   0  0  0  0  0
   10.0180    4.6712    1.6316 C   0  0  0  0  0
    9.1709    3.4024    1.9114 C   0  0  0  0  0
    8.5009    3.3352    3.2661 C   0  0  0  0  0
    8.8217    2.4274    4.2062 C   0  0  0  0  0
    8.1645    2.2811    5.5108 C   0  0  0  0  0
    8.0165    1.0080    5.9288 N   0  0  0  0  0
    7.4366    0.8120    7.1431 C   0  0  0  0  0
    7.0083    1.8212    8.0094 C   0  0  0  0  0
    7.2110    3.1270    7.5449 C   0  0  0  0  0
    7.7844    3.3627    6.2921 C   0  0  0  0  0
    6.3798    1.5357    9.3181 C   0  0  0  0  0
    5.3687    2.3638    9.8385 C   0  0  0  0  0
    4.7778    2.0881   11.0710 C   0  0  0  0  0
    5.1593    0.9850   11.8199 C   0  0  0  0  0
    6.1552    0.1470   11.3307 C   0  0  0  0  0
    6.7611    0.4249   10.0972 C   0  0  0  0  0
    3.8218    2.9022   11.5367 F   0  0  0  0  0
   10.3104    5.7508    2.6736 C   0  0  0  0  0
   10.8135    6.8459    1.8812 O   0  0  0  0  0
   10.2928    6.7906    0.6225 C   0  0  0  0  0
   10.3850    7.6870   -0.1997 O   0  0  0  0  0
    9.1850    6.3212    3.5250 C   0  0  0  0  0
    7.0590    1.3023   -6.1049 H   0  0  0  0  0
    6.0007    0.5481   -4.8893 H   0  0  0  0  0
    7.6563    0.9661   -4.4631 H   0  0  0  0  0
    5.4906    3.0233   -5.1970 H   0  0  0  0  0
    7.1465    3.3856   -4.7267 H   0  0  0  0  0
    2.3954    2.2753   -1.8545 H   0  0  0  0  0
    2.8172    3.3142   -0.4784 H   0  0  0  0  0
    3.0660    1.5470   -0.3778 H   0  0  0  0  0
    4.9477    2.9289    0.4696 H   0  0  0  0  0
    7.0282    1.4345   -1.1944 H   0  0  0  0  0
    5.8471    0.7035   -0.1178 H   0  0  0  0  0
    6.7710    1.8770    1.8118 H   0  0  0  0  0
    8.0509    0.9886    0.9889 H   0  0  0  0  0
    8.7991    2.9916   -0.1728 H   0  0  0  0  0
    6.6805    4.5408    1.3867 H   0  0  0  0  0
    5.5859    4.9608   -0.7369 H   0  0  0  0  0
    6.8470    4.1052   -1.6059 H   0  0  0  0  0
    7.7083    6.4537    0.8450 H   0  0  0  0  0
    7.9269    6.0057   -0.8113 H   0  0  0  0  0
   10.0347    5.0092   -0.4917 H   0  0  0  0  0
   11.0166    4.2801    1.3682 H   0  0  0  0  0
    9.8830    2.5625    1.8797 H   0  0  0  0  0
    7.6749    4.0184    3.4483 H   0  0  0  0  0
    9.5888    1.6801    4.0170 H   0  0  0  0  0
    7.3143   -0.2378    7.3973 H   0  0  0  0  0
    6.9393    3.9843    8.1568 H   0  0  0  0  0
    7.9393    4.3818    5.9596 H   0  0  0  0  0
    5.0105    3.2313    9.2928 H   0  0  0  0  0
    4.6814    0.7881   12.7732 H   0  0  0  0  0
    6.4666   -0.7209   11.9065 H   0  0  0  0  0
    7.5509   -0.2450    9.7601 H   0  0  0  0  0
   11.1234    5.4256    3.3324 H   0  0  0  0  0
    8.2550    6.4385    2.9662 H   0  0  0  0  0
    9.4516    7.3183    3.8953 H   0  0  0  0  0
    8.9900    5.6984    4.3980 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
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  6  8  1  0  0  0
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  7 43  1  0  0  0
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  9 10  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL500551

>  <PubChem CID>
24878930

>  <Formula>
C30H35FN2O4

>  <Molecular Weight>
506.618000

>  <IUPAC Name>
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-N-methylcarbamate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N(C)C1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C

>  <Isomeric SMILES>
CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C

>  <InChI Std. ID>
InChI=1S/C30H35FN2O4/c1-4-36-30(35)33(3)24-11-13-25-21(15-24)16-27-28(18(2)37-29(27)34)26(25)12-10-23-9-8-20(17-32-23)19-6-5-7-22(31)14-19/h5-10,12,14,17-18,21,24-28H,4,11,13,15-16H2,1-3H3/b12-10+/t18-,21+,24-,25-,26+,27-,28+/m1/s1

>  <InChI Key>
AWKCXFASCWWOOA-CSQMIITRSA-N

