
 CHEMBL269006

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.1647    1.8014    1.2251 C   0  0  0  0  0
   -2.4477    1.2155    0.6713 C   0  0  0  0  0
   -2.4589   -0.2833    0.8931 C   0  0  0  0  0
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   -3.7155    1.5925    1.3775 C   0  0  0  0  0
   -3.9794    2.6834    1.8563 O   0  0  0  0  0
   -1.4117   -0.9922    0.0335 C   0  0  0  0  0
   -0.0589   -0.3088    0.2493 C   0  0  0  0  0
    0.0496    1.0034    0.7795 C   0  0  0  0  0
    1.3207    1.5752    0.9588 C   0  0  0  0  0
    2.4711    0.8699    0.6092 C   0  0  0  0  0
    2.3571   -0.4095    0.0844 C   0  0  0  0  0
    1.1127   -1.0014   -0.0988 C   0  0  0  0  0
    3.4634   -1.0884   -0.2460 F   0  0  0  0  0
   -1.7624   -1.0343   -1.4362 C   0  0  0  0  0
   -1.9281   -2.1672   -2.1415 C   0  0  0  0  0
   -2.2737   -2.1984   -3.5710 C   0  0  0  0  0
   -2.6648   -1.0396   -4.1434 N   0  0  0  0  0
   -2.9979   -1.0753   -5.4595 C   0  0  0  0  0
   -2.9619   -2.2112   -6.2711 C   0  0  0  0  0
   -2.5495   -3.3896   -5.6368 C   0  0  0  0  0
   -2.2094   -3.3903   -4.2812 C   0  0  0  0  0
   -3.3392   -2.1746   -7.6981 C   0  0  0  0  0
   -4.0697   -3.2227   -8.2852 C   0  0  0  0  0
   -4.4219   -3.1788   -9.6325 C   0  0  0  0  0
   -4.0707   -2.1022  -10.4331 C   0  0  0  0  0
   -3.3492   -1.0507   -9.8774 C   0  0  0  0  0
   -2.9854   -1.0902   -8.5255 C   0  0  0  0  0
   -5.1151   -4.1955  -10.1630 F   0  0  0  0  0
   -1.1876    1.8190    2.3222 H   0  0  0  0  0
   -1.0707    2.8412    0.8875 H   0  0  0  0  0
   -2.5702    1.4813   -0.3866 H   0  0  0  0  0
   -2.2174   -0.4806    1.9517 H   0  0  0  0  0
   -4.2120   -1.5196    1.2147 H   0  0  0  0  0
   -4.2578   -0.6250   -0.3284 H   0  0  0  0  0
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    1.4182    2.5753    1.3771 H   0  0  0  0  0
    3.4538    1.3088    0.7461 H   0  0  0  0  0
    1.0679   -2.0037   -0.5143 H   0  0  0  0  0
   -1.8659   -0.0776   -1.9479 H   0  0  0  0  0
   -1.7990   -3.1326   -1.6615 H   0  0  0  0  0
   -3.3217   -0.1144   -5.8518 H   0  0  0  0  0
   -2.4752   -4.3220   -6.1921 H   0  0  0  0  0
   -1.8914   -4.3124   -3.8059 H   0  0  0  0  0
   -4.3885   -4.0831   -7.7042 H   0  0  0  0  0
   -4.3591   -2.0896  -11.4790 H   0  0  0  0  0
   -3.0642   -0.2007  -10.4922 H   0  0  0  0  0
   -2.4039   -0.2592   -8.1281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 37  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
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 18 23  1  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL269006

>  <PubChem CID>
44432790

>  <Formula>
C25H19F2NO2

>  <Molecular Weight>
403.429000

>  <IUPAC Name>
(3aR,4R,9aS)-6-fluoro-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2C(COC2=O)C(C3=C1C=CC(=C3)F)C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F

>  <Isomeric SMILES>
C1[C@H]2[C@H](COC2=O)[C@H](C3=C1C=CC(=C3)F)/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C25H19F2NO2/c26-18-3-1-2-15(10-18)17-5-7-20(28-13-17)8-9-21-22-12-19(27)6-4-16(22)11-23-24(21)14-30-25(23)29/h1-10,12-13,21,23-24H,11,14H2/b9-8+/t21-,23-,24+/m0/s1

>  <InChI Key>
BEWNXUIFEFYIAT-TVUVQBGUSA-N

