
 CHEMBL410157

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.7745   -1.0579   -0.9642 C   0  0  0  0  0
    4.7598   -0.9531    0.1838 C   0  0  0  0  0
    5.6217    0.1628   -0.0680 O   0  0  0  0  0
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    5.1280    6.2784   -4.4667 C   0  0  0  0  0
    6.1669    6.0525   -5.4419 O   0  0  0  0  0
    7.0232    5.0891   -4.9979 C   0  0  0  0  0
    7.8507    4.5285   -5.6979 O   0  0  0  0  0
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    3.1714   -0.1466   -1.0384 H   0  0  0  0  0
    5.3845   -1.8517    0.2242 H   0  0  0  0  0
    4.2188   -0.8779    1.1334 H   0  0  0  0  0
    7.3094    3.9152    1.2854 H   0  0  0  0  0
    5.9390    3.3068    2.2187 H   0  0  0  0  0
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    5.3371    5.4078    0.9933 H   0  0  0  0  0
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    5.5932    3.1221   -3.8209 H   0  0  0  0  0
    7.2425    2.7460   -3.4212 H   0  0  0  0  0
    7.7907    5.0930   -3.0375 H   0  0  0  0  0
    6.4250    6.8133   -2.9161 H   0  0  0  0  0
    5.0476    6.6104   -1.2684 H   0  0  0  0  0
    3.3714    4.3086   -2.4567 H   0  0  0  0  0
    2.7677    6.8783   -0.8975 H   0  0  0  0  0
   -0.6584    3.2577   -2.9476 H   0  0  0  0  0
   -1.9306    6.7302   -0.7414 H   0  0  0  0  0
    0.4341    7.2930   -0.4305 H   0  0  0  0  0
   -2.6699    3.7714   -4.1075 H   0  0  0  0  0
   -6.7283    3.6090   -2.6884 H   0  0  0  0  0
   -6.0268    4.6701   -0.5685 H   0  0  0  0  0
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    4.0678    4.4142   -4.8703 H   0  0  0  0  0
    3.7493    5.6937   -6.0189 H   0  0  0  0  0
    3.0057    5.7757   -4.4273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  2  3  1  0  0  0
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  4  6  1  0  0  0
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  6 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL410157

>  <PubChem CID>
23631187

>  <Formula>
C29H31F3N2O4

>  <Molecular Weight>
528.572000

>  <IUPAC Name>
ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)N1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F)C(OC3=O)C

>  <Isomeric SMILES>
CCOC(=O)N1CC[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)C(F)(F)F)[C@H](OC3=O)C

>  <InChI Std. ID>
InChI=1S/C29H31F3N2O4/c1-3-37-28(36)34-12-11-23-20(16-34)14-25-26(17(2)38-27(25)35)24(23)10-9-22-8-7-19(15-33-22)18-5-4-6-21(13-18)29(30,31)32/h4-10,13,15,17,20,23-26H,3,11-12,14,16H2,1-2H3/b10-9+/t17-,20-,23-,24+,25-,26+/m1/s1

>  <InChI Key>
AMIBKXTXGGNEFX-DDBJRRRUSA-N

