
 CHEMBL564803

 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL564803

>  <PubChem CID>
24885251

>  <Formula>
C27H30N2O2S

>  <Molecular Weight>
446.609000

>  <IUPAC Name>
2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonyl-1,3-dihydroisoindole

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)N4CC5=CC=CC=C5C4

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)N4CC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C27H30N2O2S/c1-21-5-4-17-28(21)18-16-22-8-10-23(11-9-22)24-12-14-27(15-13-24)32(30,31)29-19-25-6-2-3-7-26(25)20-29/h2-3,6-15,21H,4-5,16-20H2,1H3/t21-/m1/s1

>  <InChI Key>
BBDRSBPNMMZEST-OAQYLSRUSA-N

