
 CHEMBL383606

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.2516   -0.7295   -8.1079 C   0  0  0  0  0
    1.2974   -0.4627   -6.9588 C   0  0  0  0  0
    1.7608    0.7035   -6.2687 O   0  0  0  0  0
    2.4554    0.5021   -5.1182 C   0  0  0  0  0
    2.6026   -0.5515   -4.5252 O   0  0  0  0  0
    3.1294    1.7878   -4.7927 C   0  0  0  0  0
    2.3618    2.9677   -4.8822 C   0  0  0  0  0
    2.9433    4.2130   -4.6599 C   0  0  0  0  0
    4.2922    4.2910   -4.3398 C   0  0  0  0  0
    5.0541    3.1245   -4.2275 C   0  0  0  0  0
    4.4968    1.8440   -4.4414 C   0  0  0  0  0
    5.3846    0.6699   -4.3313 C   0  0  0  0  0
    6.1528    0.4360   -3.1881 C   0  0  0  0  0
    7.0483   -0.5731   -3.0365 N   0  0  0  0  0
    7.1810   -1.4380   -4.0660 C   0  0  0  0  0
    6.4467   -1.3133   -5.2395 C   0  0  0  0  0
    5.5601   -0.2424   -5.3754 C   0  0  0  0  0
    8.1696   -2.5196   -3.9343 C   0  0  0  0  0
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   10.0687   -3.7310   -2.7240 C   0  0  0  0  0
    9.7281   -5.1334   -3.3355 C   0  0  0  0  0
    8.4531   -5.7483   -2.7289 C   0  0  0  0  0
    8.1305   -7.1012   -3.3624 C   0  0  0  0  0
    9.2970   -8.0750   -3.2451 C   0  0  0  0  0
   10.5826   -7.4867   -3.8189 C   0  0  0  0  0
   10.9135   -6.1319   -3.1801 C   0  0  0  0  0
   12.2247   -5.5650   -3.7572 C   0  0  0  0  0
   12.5164   -4.2394   -3.0843 C   0  0  0  0  0
   11.3893   -3.2550   -3.3446 C   0  0  0  0  0
   12.0433   -1.9447   -2.9397 C   0  0  0  0  0
   13.3917   -2.1011   -3.4439 O   0  0  0  0  0
   13.6877   -3.4378   -3.5780 C   0  0  0  0  0
   14.7501   -3.8775   -3.9882 O   0  0  0  0  0
   12.1090   -1.6385   -1.4490 C   0  0  0  0  0
    1.9113   -1.5691   -8.7186 H   0  0  0  0  0
    3.2552   -0.9516   -7.7324 H   0  0  0  0  0
    2.3436    0.1583   -8.7436 H   0  0  0  0  0
    1.2126   -1.3354   -6.3033 H   0  0  0  0  0
    0.2988   -0.2394   -7.3470 H   0  0  0  0  0
    1.3054    2.9173   -5.1417 H   0  0  0  0  0
    2.3476    5.1179   -4.7498 H   0  0  0  0  0
    4.7595    5.2606   -4.1847 H   0  0  0  0  0
    6.1136    3.2255   -3.9923 H   0  0  0  0  0
    6.0764    1.0904   -2.3225 H   0  0  0  0  0
    6.5624   -2.0218   -6.0531 H   0  0  0  0  0
    5.0123   -0.1320   -6.3071 H   0  0  0  0  0
    8.2090   -3.2163   -4.7641 H   0  0  0  0  0
    8.9504   -1.9363   -2.0808 H   0  0  0  0  0
   10.2075   -3.8744   -1.6431 H   0  0  0  0  0
    9.5568   -5.0063   -4.4144 H   0  0  0  0  0
    8.5787   -5.8722   -1.6460 H   0  0  0  0  0
    7.5921   -5.0879   -2.8740 H   0  0  0  0  0
    7.2433   -7.5300   -2.8830 H   0  0  0  0  0
    7.8816   -6.9568   -4.4213 H   0  0  0  0  0
    9.4520   -8.3311   -2.1897 H   0  0  0  0  0
    9.0536   -9.0074   -3.7667 H   0  0  0  0  0
   11.4061   -8.1908   -3.6499 H   0  0  0  0  0
   10.4786   -7.3727   -4.9052 H   0  0  0  0  0
   11.0714   -6.3023   -2.1049 H   0  0  0  0  0
   13.0516   -6.2620   -3.5786 H   0  0  0  0  0
   12.1492   -5.4421   -4.8448 H   0  0  0  0  0
   12.6705   -4.4038   -2.0099 H   0  0  0  0  0
   11.2398   -3.1935   -4.4365 H   0  0  0  0  0
   11.5817   -1.1027   -3.4671 H   0  0  0  0  0
   12.6450   -2.4133   -0.8920 H   0  0  0  0  0
   11.1136   -1.5202   -1.0144 H   0  0  0  0  0
   12.6662   -0.7090   -1.2862 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 20 29  1  0  0  0
 20 21  1  0  0  0
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 21 26  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
 28 32  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383606

>  <PubChem CID>
11691128

>  <Formula>
C29H33NO4

>  <Molecular Weight>
459.586000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC=CC=C1C2=CN=C(C=C2)C=CC3C4CCCCC4CC5C3C(OC5=O)C

>  <Isomeric SMILES>
CCOC(=O)C1=CC=CC=C1C2=CN=C(C=C2)/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@@H]5[C@H]3[C@H](OC5=O)C

>  <InChI Std. ID>
InChI=1S/C29H33NO4/c1-3-33-28(31)25-11-7-6-10-23(25)20-12-13-21(30-17-20)14-15-24-22-9-5-4-8-19(22)16-26-27(24)18(2)34-29(26)32/h6-7,10-15,17-19,22,24,26-27H,3-5,8-9,16H2,1-2H3/b15-14+/t18-,19+,22-,24+,26-,27+/m1/s1

>  <InChI Key>
BVECYDMQNJEAAT-XXODKWSMSA-N

