
 CHEMBL382830

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.8145   -4.9979    1.5681 C   0  0  0  0  0
    3.5852   -4.4872    0.3612 C   0  0  0  0  0
    4.9589   -3.9283    0.7119 C   0  0  0  0  0
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    8.3931   -0.1642   -0.5958 C   0  0  0  0  0
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    6.7732   -0.5171    1.3377 C   0  0  0  0  0
    6.4030   -1.8792    0.7370 C   0  0  0  0  0
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    2.8282   -1.3004    1.5820 C   0  0  0  0  0
    1.6498   -0.5493    1.1211 C   0  0  0  0  0
    1.7395    0.0688   -0.0801 N   0  0  0  0  0
    0.6678    0.7280   -0.5491 C   0  0  0  0  0
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    5.4261   -6.0637   -2.0923 O   0  0  0  0  0
    3.8464   -5.5884   -0.5163 O   0  0  0  0  0
    1.8497   -5.4097    1.2524 H   0  0  0  0  0
    2.6314   -4.2076    2.3003 H   0  0  0  0  0
    3.3525   -5.8151    2.0612 H   0  0  0  0  0
    2.9636   -3.7841   -0.2030 H   0  0  0  0  0
    5.3836   -4.5530    1.5137 H   0  0  0  0  0
    6.7736   -4.6121   -0.2315 H   0  0  0  0  0
    6.5627   -3.3601   -2.3485 H   0  0  0  0  0
    4.9580   -2.8307   -1.9248 H   0  0  0  0  0
    5.8849   -0.9661   -1.1655 H   0  0  0  0  0
    8.0110   -1.4120   -2.3097 H   0  0  0  0  0
    8.6080   -2.2958   -0.9051 H   0  0  0  0  0
    7.8280    0.6594   -1.0499 H   0  0  0  0  0
    9.4489    0.0082   -0.8343 H   0  0  0  0  0
    8.4280    0.8762    1.2965 H   0  0  0  0  0
    8.9100   -0.8140    1.3899 H   0  0  0  0  0
    6.0705    0.2570    1.0075 H   0  0  0  0  0
    6.7184   -0.5594    2.4316 H   0  0  0  0  0
    7.1726   -2.5827    1.0927 H   0  0  0  0  0
    5.0557   -2.4879    2.3031 H   0  0  0  0  0
    3.8499   -1.2426   -0.2426 H   0  0  0  0  0
    2.7975   -1.6644    2.6044 H   0  0  0  0  0
   -1.5331    0.1642    1.9849 H   0  0  0  0  0
    0.4409   -1.0405    2.8443 H   0  0  0  0  0
   -2.5756    1.4952    0.1959 H   0  0  0  0  0
   -0.2586    2.5312   -3.2853 H   0  0  0  0  0
    1.6741    1.3254   -2.3354 H   0  0  0  0  0
   -4.2261    3.9301   -2.0352 H   0  0  0  0  0
   -3.4549    3.5036   -0.5165 H   0  0  0  0  0
   -4.1598    1.4201   -3.2504 H   0  0  0  0  0
   -6.9875    0.3685   -1.0079 H   0  0  0  0  0
   -8.4546   -1.5030   -1.5606 H   0  0  0  0  0
   -8.1176   -2.7989   -3.6501 H   0  0  0  0  0
   -6.2818   -2.1805   -5.2015 H   0  0  0  0  0
   -4.7870   -0.2995   -4.6691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 38  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
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  4 36  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
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  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
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  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
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 12 13  1  0  0  0
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 23 63  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 71  1  0  0  0
 35 72  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL382830

>  <PubChem CID>
44409057

>  <Formula>
C32H34N2O4

>  <Molecular Weight>
510.634000

>  <IUPAC Name>
2-[2-[(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]quinolin-6-yl]oxy-N-phenylacetamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC5=C(C=C4)C=C(C=C5)OCC(=O)NC6=CC=CC=C6)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC5=C(C=C4)C=C(C=C5)OCC(=O)NC6=CC=CC=C6)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C32H34N2O4/c1-20-31-27(26-10-6-5-7-21(26)18-28(31)32(36)38-20)15-13-24-12-11-22-17-25(14-16-29(22)33-24)37-19-30(35)34-23-8-3-2-4-9-23/h2-4,8-9,11-17,20-21,26-28,31H,5-7,10,18-19H2,1H3,(H,34,35)/b15-13+/t20-,21+,26-,27+,28-,31+/m1/s1

>  <InChI Key>
BDBPAVHTWMVWHN-SORLVKKQSA-N

