
 CHEMBL572760

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.7253    8.0693   -6.3940 C   0  0  0  0  0
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    1.7494    7.4014   -3.0776 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL572760

>  <PubChem CID>
45483239

>  <Formula>
C31H38FN3O6S2

>  <Molecular Weight>
631.778000

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

>  <XlogP>
4.4

>  <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=C(C=C5)F)OC

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

>  <InChI Std. ID>
InChI=1S/C31H38FN3O6S2/c1-40-28-13-14-31(30(21-28)41-2)43(38,39)35-27(12-9-24-5-3-4-6-29(24)35)17-20-42(36,37)34-18-15-26(16-19-34)33-22-23-7-10-25(32)11-8-23/h3-8,10-11,13-14,21,26-27,33H,9,12,15-20,22H2,1-2H3

>  <InChI Key>
RTYFXNURHRXECA-UHFFFAOYSA-N

