
 CHEMBL572983

 85 89  0  0  0  0  0  0  0  0999 V2000
   13.4251    1.0263   -3.8998 C   0  0  0  0  0
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    5.2267    1.9994   -1.1539 H   0  0  0  0  0
    7.3599    0.7678   -1.8987 H   0  0  0  0  0
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    6.4385   -2.5525   -5.0926 H   0  0  0  0  0
    8.3047   -1.2293   -6.0215 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL572983

>  <PubChem CID>
45483241

>  <Formula>
C32H41N3O7S2

>  <Molecular Weight>
643.814000

>  <IUPAC Name>
1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-[(3-methoxyphenyl)methyl]piperidin-4-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5=CC(=CC=C5)OC)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5=CC(=CC=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H41N3O7S2/c1-40-28-9-6-7-24(21-28)23-33-26-15-18-34(19-16-26)43(36,37)20-17-27-12-11-25-8-4-5-10-30(25)35(27)44(38,39)32-14-13-29(41-2)22-31(32)42-3/h4-10,13-14,21-22,26-27,33H,11-12,15-20,23H2,1-3H3

>  <InChI Key>
SYIZKKJKESEDAB-UHFFFAOYSA-N

