
 CHEMBL204955

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.8669   -0.6235   -0.3888 C   0  0  0  0  0
    1.8022    0.5246   -0.0468 C   0  0  0  0  0
    3.2755    0.1524   -0.1450 C   0  0  0  0  0
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    2.6157   -1.4841    3.0254 C   0  0  0  0  0
    1.8951   -1.3347    4.3000 C   0  0  0  0  0
    1.7956   -0.0850    4.8112 N   0  0  0  0  0
    1.1563    0.0854    5.9810 C   0  0  0  0  0
    0.5774   -0.9843    6.6894 C   0  0  0  0  0
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    1.3566   -2.4464    4.9320 C   0  0  0  0  0
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   -0.2084    0.5402    8.4255 C   0  0  0  0  0
    0.4208    1.5835    7.7509 C   0  0  0  0  0
    1.0719    1.3542    6.5330 C   0  0  0  0  0
   -0.7466    0.7466    9.6995 N   0  0  0  0  0
    2.8100    2.2335   -1.1733 C   0  0  0  0  0
    2.9264    3.2844   -1.7840 O   0  0  0  0  0
    1.6278    1.5747   -1.0057 O   0  0  0  0  0
   -0.1745   -0.2857   -0.3548 H   0  0  0  0  0
    0.9842   -1.4606    0.3047 H   0  0  0  0  0
    1.0419   -0.9841   -1.4085 H   0  0  0  0  0
    1.5268    0.9445    0.9264 H   0  0  0  0  0
    3.4019   -0.4971   -1.0259 H   0  0  0  0  0
    4.7102    1.2991   -1.2746 H   0  0  0  0  0
    5.0251    3.1500    0.3083 H   0  0  0  0  0
    3.7096    2.5945    1.3054 H   0  0  0  0  0
    5.1854    1.5343    2.5631 H   0  0  0  0  0
    7.0225    2.9035    1.6767 H   0  0  0  0  0
    7.3021    1.7347    0.3857 H   0  0  0  0  0
    7.5717    1.2715    3.3981 H   0  0  0  0  0
    8.8796    1.3212    2.2209 H   0  0  0  0  0
    8.2593   -1.0135    2.9169 H   0  0  0  0  0
    8.1269   -0.7491    1.1812 H   0  0  0  0  0
    5.8373   -0.8101    3.2036 H   0  0  0  0  0
    6.1753   -2.0013    1.9470 H   0  0  0  0  0
    5.8569   -0.2897    0.1979 H   0  0  0  0  0
    3.9333   -1.6595    0.7874 H   0  0  0  0  0
    3.0770    0.5457    2.7770 H   0  0  0  0  0
    2.6945   -2.4937    2.6339 H   0  0  0  0  0
    0.2653   -3.1281    6.6494 H   0  0  0  0  0
    1.4490   -3.4391    4.5052 H   0  0  0  0  0
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    0.4127    2.5899    8.1608 H   0  0  0  0  0
    1.5390    2.1865    6.0120 H   0  0  0  0  0
   -1.0710    1.6956    9.8599 H   0  0  0  0  0
   -1.4387    0.0561    9.9734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 33  1  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
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 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL204955

>  <PubChem CID>
44409232

>  <Formula>
C24H28N2O2

>  <Molecular Weight>
376.500000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC5=C(C=C4)C=C(C=C5)N)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)N)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C24H28N2O2/c1-14-23-20(19-5-3-2-4-15(19)13-21(23)24(27)28-14)10-9-18-8-6-16-12-17(25)7-11-22(16)26-18/h6-12,14-15,19-21,23H,2-5,13,25H2,1H3/b10-9+/t14-,15+,19-,20+,21-,23+/m1/s1

>  <InChI Key>
BCSXCQXCIPPCRN-AZWBFLDOSA-N

