
 CHEMBL1271353

 72 76  0  0  0  0  0  0  0  0999 V2000
    6.9077   -2.1971   -3.5134 C   0  0  0  0  0
    5.7162   -1.2875   -3.7540 C   0  0  0  0  0
    6.1059    0.0757   -3.5399 O   0  0  0  0  0
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    5.5392   -0.0901   -1.3246 O   0  0  0  0  0
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    7.8473    1.6239   -0.0715 C   0  0  0  0  0
    8.4824    2.4219    1.0694 C   0  0  0  0  0
    9.1827    3.6465    0.4825 C   0  0  0  0  0
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   10.1255    4.4187    1.4371 C   0  0  0  0  0
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    9.2173    4.5283    3.7875 C   0  0  0  0  0
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    7.9646    6.4039    4.6411 N   0  0  0  0  0
    7.2474    6.9905    5.6358 C   0  0  0  0  0
    6.9440    6.4124    6.8682 C   0  0  0  0  0
    7.4406    5.1099    7.0412 C   0  0  0  0  0
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    6.1687    7.0954    7.9296 C   0  0  0  0  0
    5.9842    6.3764    9.0682 N   0  0  0  0  0
    5.2892    6.9408   10.0885 C   0  0  0  0  0
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    4.0419    8.8418   11.0339 O   0  0  0  0  0
    3.8154    8.0984   12.2260 C   0  0  0  0  0
   11.8061    6.5149    1.0458 C   0  0  0  0  0
   11.8611    7.4610   -0.0366 O   0  0  0  0  0
   10.8270    7.2698   -0.9000 C   0  0  0  0  0
   10.5016    8.0670   -1.7647 O   0  0  0  0  0
   11.3643    7.2836    2.2759 C   0  0  0  0  0
    6.6484   -3.2412   -3.7072 H   0  0  0  0  0
    7.2676   -2.1092   -2.4830 H   0  0  0  0  0
    7.7427   -1.9148   -4.1637 H   0  0  0  0  0
    4.8627   -1.5682   -3.1273 H   0  0  0  0  0
    5.3944   -1.3706   -4.7972 H   0  0  0  0  0
    7.0209    2.0438   -3.0757 H   0  0  0  0  0
    5.9657    2.6033   -0.4333 H   0  0  0  0  0
    8.6478    1.1888   -0.6850 H   0  0  0  0  0
    7.3003    0.7754    0.3561 H   0  0  0  0  0
    7.7110    2.7120    1.7926 H   0  0  0  0  0
    9.2016    1.7857    1.5978 H   0  0  0  0  0
    9.8265    3.2580   -0.3231 H   0  0  0  0  0
    7.3105    4.7570    0.5716 H   0  0  0  0  0
    6.6928    4.4568   -1.7805 H   0  0  0  0  0
    8.2489    3.7260   -2.1281 H   0  0  0  0  0
    8.4316    6.6845    0.2338 H   0  0  0  0  0
    8.2281    6.3270   -1.4547 H   0  0  0  0  0
   10.4651    5.3175   -1.5767 H   0  0  0  0  0
   11.7106    4.6756    0.0673 H   0  0  0  0  0
   10.8305    3.7029    1.8836 H   0  0  0  0  0
    8.8167    5.9827    2.3413 H   0  0  0  0  0
    9.6924    3.5826    4.0299 H   0  0  0  0  0
    6.9210    7.9923    5.3744 H   0  0  0  0  0
    7.2509    4.5723    7.9692 H   0  0  0  0  0
    8.5551    3.4687    6.2047 H   0  0  0  0  0
    5.1946    6.2943   10.9540 H   0  0  0  0  0
    4.5373    9.9487    8.8018 H   0  0  0  0  0
    5.7813    8.9862    6.9245 H   0  0  0  0  0
    3.2312    8.7256   12.9061 H   0  0  0  0  0
    4.7600    7.8549   12.7236 H   0  0  0  0  0
    3.2326    7.1940   12.0217 H   0  0  0  0  0
   12.8312    6.1638    1.2173 H   0  0  0  0  0
   10.3652    7.7108    2.1474 H   0  0  0  0  0
   12.0347    8.1365    2.4376 H   0  0  0  0  0
   11.3986    6.6663    3.1762 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2  3  1  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271353

>  <PubChem CID>
52946957

>  <Formula>
C29H35N3O5

>  <Molecular Weight>
505.615000

>  <IUPAC Name>
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(5-methoxypyridin-2-yl)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]carbamate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=NC=C(C=C5)OC)C(OC3=O)C

>  <Isomeric SMILES>
CCOC(=O)N[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=NC=C(C=C5)OC)[C@H](OC3=O)C

>  <InChI Std. ID>
InChI=1S/C29H35N3O5/c1-4-36-29(34)32-21-8-10-23-19(13-21)14-25-27(17(2)37-28(25)33)24(23)11-7-20-6-5-18(15-30-20)26-12-9-22(35-3)16-31-26/h5-7,9,11-12,15-17,19,21,23-25,27H,4,8,10,13-14H2,1-3H3,(H,32,34)/b11-7+/t17-,19+,21-,23-,24+,25-,27+/m1/s1

>  <InChI Key>
BEFVKFGMVBIIAI-UBDLPIGKSA-N

