
 CHEMBL2012497

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.8860   -1.6519   -2.6161 C   0  0  0  0  0
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    1.6355   -1.1996    1.8181 H   0  0  0  0  0
    1.9349    1.8496    1.6312 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2012497

>  <PubChem CID>
59110452

>  <Formula>
C25H27Cl2NO2

>  <Molecular Weight>
444.396000

>  <IUPAC Name>
(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(2,3-dichlorophenyl)pyridin-2-yl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1C(CC2C(C1C=CC3=NC=C(C=C3)C4=C(C(=CC=C4)Cl)Cl)C(OC2=O)C)C

>  <Isomeric SMILES>
CC[C@@H]1[C@H](C[C@@H]2[C@H]([C@H]1/C=C/C3=NC=C(C=C3)C4=C(C(=CC=C4)Cl)Cl)[C@H](OC2=O)C)C

>  <InChI Std. ID>
InChI=1S/C25H27Cl2NO2/c1-4-18-14(2)12-21-23(15(3)30-25(21)29)20(18)11-10-17-9-8-16(13-28-17)19-6-5-7-22(26)24(19)27/h5-11,13-15,18,20-21,23H,4,12H2,1-3H3/b11-10+/t14-,15+,18+,20-,21+,23-/m0/s1

>  <InChI Key>
BMBFQWUBOPAWJH-VMYNNPPISA-N

