
 CHEMBL198473

 58 62  0  0  0  0  0  0  0  0999 V2000
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    7.3344    1.1993    3.4667 H   0  0  0  0  0
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    7.9143   -1.1364    3.1153 H   0  0  0  0  0
    7.9240   -0.9323    1.3668 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL198473

>  <PubChem CID>
9844209

>  <Formula>
C26H28FNO2

>  <Molecular Weight>
405.513000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2C=CC4=NC=C(C=C4)C5=CC=CC=C5F)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=C5F)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C26H28FNO2/c1-16-25-22(20-7-3-2-6-17(20)14-23(25)26(29)30-16)13-12-19-11-10-18(15-28-19)21-8-4-5-9-24(21)27/h4-5,8-13,15-17,20,22-23,25H,2-3,6-7,14H2,1H3/b13-12+/t16-,17+,20-,22+,23-,25+/m1/s1

>  <InChI Key>
ACTVHPZIQJJNFW-ALOJTJLXSA-N

