
 CHEMBL445134

 60 63  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL445134

>  <PubChem CID>
44382864

>  <Formula>
C21H35NO3

>  <Molecular Weight>
349.515000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2CCCN4CCC(CC4)O)C(=O)O1

>  <Isomeric SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3CCCC[C@@H]3[C@H]2CCCN4CCC(CC4)O)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C21H35NO3/c1-14-20-18(7-4-10-22-11-8-16(23)9-12-22)17-6-3-2-5-15(17)13-19(20)21(24)25-14/h14-20,23H,2-13H2,1H3/t14-,15+,17-,18+,19-,20+/m0/s1

>  <InChI Key>
AKFIRFVMMKACOO-LUGRNRNJSA-N

