
 CHEMBL3930467

 56 59  0  0  0  0  0  0  0  0999 V2000
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    0.2707   -6.6373    5.4322 N   0  0  0  0  0
    0.0155    1.4794   -0.0434 H   0  0  0  0  0
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    2.2054    0.5434   -3.7661 H   0  0  0  0  0
    0.8511   -0.1371   -2.9039 H   0  0  0  0  0
    4.3314   -0.4461   -3.8668 H   0  0  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
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 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3930467

>  <PubChem CID>
127053950

>  <Formula>
C25H24F2N2O3

>  <Molecular Weight>
438.475000

>  <IUPAC Name>
2-[6-[(E)-2-[(3R,4R,5S,7aR)-6,6-difluoro-7a-(hydroxymethyl)-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(C2C(OC(=O)C2(CC1(F)F)CO)C)C=CC3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <Isomeric SMILES>
C[C@H]1[C@@H](C2[C@H](OC(=O)[C@@]2(CC1(F)F)CO)C)/C=C/C3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <InChI Std. ID>
InChI=1S/C25H24F2N2O3/c1-15-20(22-16(2)32-23(31)24(22,14-30)13-25(15,26)27)10-9-19-8-7-18(12-29-19)21-6-4-3-5-17(21)11-28/h3-10,12,15-16,20,22,30H,13-14H2,1-2H3/b10-9+/t15-,16+,20-,22?,24-/m0/s1

>  <InChI Key>
AAVXEGLARHDOAX-SATMQZBVSA-N

