
 CHEMBL3109580

 63 67  0  0  0  0  0  0  0  0999 V2000
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    3.1138    2.3704   -1.6322 C   0  0  0  0  0
    3.3947    3.4346   -2.1608 O   0  0  0  0  0
    1.8883    1.7786   -1.7024 O   0  0  0  0  0
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    0.8690   -1.2665   -0.6842 H   0  0  0  0  0
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    4.9627    1.3499   -1.4248 H   0  0  0  0  0
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    4.5731    1.3414    2.4323 H   0  0  0  0  0
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    8.3124    1.0441    2.8909 H   0  0  0  0  0
    7.5534   -1.3450    3.2199 H   0  0  0  0  0
    7.7816   -0.8488    1.5516 H   0  0  0  0  0
    5.1096   -1.1342    3.0047 H   0  0  0  0  0
    5.7418   -2.1665    1.7282 H   0  0  0  0  0
    5.7672   -0.3051    0.1450 H   0  0  0  0  0
    3.7585   -1.6756    0.2096 H   0  0  0  0  0
    2.4446    0.3679    2.1204 H   0  0  0  0  0
    2.3420   -2.6847    1.8332 H   0  0  0  0  0
   -0.8553    0.5790    4.6593 H   0  0  0  0  0
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    7.8344    2.6122    4.6872 H   0  0  0  0  0
    6.3008    2.9785    4.2727 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  1  0  0  0
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  4 30  1  0  0  0
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  6  7  1  0  0  0
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  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3109580

>  <PubChem CID>
59016136

>  <Formula>
C27H31FN2O2

>  <Molecular Weight>
434.555000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C2C(CC3CC(CCC3C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)CN)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3C[C@@H](CC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)CN)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C27H31FN2O2/c1-16-26-24(23-9-5-17(14-29)11-20(23)13-25(26)27(31)32-16)10-8-22-7-6-19(15-30-22)18-3-2-4-21(28)12-18/h2-4,6-8,10,12,15-17,20,23-26H,5,9,11,13-14,29H2,1H3/b10-8+/t16-,17-,20+,23-,24+,25-,26+/m1/s1

>  <InChI Key>
AYWDKKHVIKJEKY-FCZDYQSRSA-N

