
 CHEMBL374503

 59 63  0  0  0  0  0  0  0  0999 V2000
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    6.6567    2.7742    2.2071 H   0  0  0  0  0
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    8.5453    1.1683    2.6676 H   0  0  0  0  0
    7.8962   -1.2487    3.0649 H   0  0  0  0  0
    7.9581   -0.7716    1.3637 H   0  0  0  0  0
    5.4769   -1.1396    3.0958 H   0  0  0  0  0
    5.9851   -2.1361    1.7378 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL374503

>  <PubChem CID>
44418849

>  <Formula>
C26H27Cl2NO3

>  <Molecular Weight>
472.406000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <InChI Std. ID>
InChI=1S/C26H27Cl2NO3/c1-14-24-21(19-10-8-18(30)11-16(19)12-22(24)26(31)32-14)9-7-17-6-5-15(13-29-17)20-3-2-4-23(27)25(20)28/h2-7,9,13-14,16,18-19,21-22,24,30H,8,10-12H2,1H3/b9-7+/t14-,16+,18-,19-,21+,22-,24+/m1/s1

>  <InChI Key>
CALHAOYKYUXRJO-DLZYVLAFSA-N

