
 CHEMBL75108

 86 92  0  0  0  0  0  0  0  0999 V2000
    9.8030   -1.6626    6.5168 C   0  0  0  0  0
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    9.8408    6.5183   -4.6441 H   0  0  0  0  0
   10.9595    6.3104   -3.3040 H   0  0  0  0  0
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    5.7372   13.2112   -1.7032 H   0  0  0  0  0
    8.9050   10.3736   -2.0733 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL75108

>  <PubChem CID>
44314564

>  <Formula>
C37H38F2N2O6S

>  <Molecular Weight>
676.776000

>  <IUPAC Name>
(5,7-difluoronaphthalen-1-yl)-[4-[4-[2-[4-(4-methoxyphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C3(OCCO3)C4CCN(CC4)C5CCN(CC5)C(=O)C6=CC=CC7=C(C=C(C=C76)F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C3(OCCO3)C4CCN(CC4)C5CCN(CC5)C(=O)C6=CC=CC7=C(C=C(C=C76)F)F

>  <InChI Std. ID>
InChI=1S/C37H38F2N2O6S/c1-45-29-7-11-31(12-8-29)48(43,44)30-9-5-25(6-10-30)37(46-21-22-47-37)26-13-17-40(18-14-26)28-15-19-41(20-16-28)36(42)33-4-2-3-32-34(33)23-27(38)24-35(32)39/h2-12,23-24,26,28H,13-22H2,1H3

>  <InChI Key>
AQTWXHKJEFVDRR-UHFFFAOYSA-N

