
 CHEMBL3945945

 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3945945

>  <PubChem CID>
127053964

>  <Formula>
C25H22F2N6O2

>  <Molecular Weight>
476.488000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(C2C(OC(=O)C2(CC1(F)F)N3C=NN=N3)C)C=CC4=NC=C(C=C4)C5=CC=CC=C5C#N

>  <Isomeric SMILES>
C[C@H]1[C@@H](C2[C@H](OC(=O)[C@@]2(CC1(F)F)N3C=NN=N3)C)/C=C/C4=NC=C(C=C4)C5=CC=CC=C5C#N

>  <InChI Std. ID>
InChI=1S/C25H22F2N6O2/c1-15-20(10-9-19-8-7-18(12-29-19)21-6-4-3-5-17(21)11-28)22-16(2)35-23(34)24(22,13-25(15,26)27)33-14-30-31-32-33/h3-10,12,14-16,20,22H,13H2,1-2H3/b10-9+/t15-,16+,20-,22?,24-/m0/s1

>  <InChI Key>
ASBBJHWLRMSCCK-SATMQZBVSA-N

