
 CHEMBL572835

 84 88  0  0  0  0  0  0  0  0999 V2000
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   11.4800    4.8222   -5.4979 H   0  0  0  0  0
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    9.3149    9.0956   -6.5988 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL572835

>  <PubChem CID>
45483242

>  <Formula>
C32H41N3O6S2

>  <Molecular Weight>
627.815000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC2CCN(CC2)S(=O)(=O)CCC3CCC4=CC=CC=C4N3S(=O)(=O)C5=C(C=C(C=C5)OC)OC

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NC2CCN(CC2)S(=O)(=O)CCC3CCC4=CC=CC=C4N3S(=O)(=O)C5=C(C=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H41N3O6S2/c1-24(25-9-5-4-6-10-25)33-27-17-20-34(21-18-27)42(36,37)22-19-28-14-13-26-11-7-8-12-30(26)35(28)43(38,39)32-16-15-29(40-2)23-31(32)41-3/h4-12,15-16,23-24,27-28,33H,13-14,17-22H2,1-3H3

>  <InChI Key>
XBCRFHORBHXYPU-UHFFFAOYSA-N

