
 CHEMBL583083

 81 85  0  0  0  0  0  0  0  0999 V2000
   11.0708    3.4848    5.8986 C   0  0  0  0  0
   11.0396    2.1549    5.3899 O   0  0  0  0  0
   10.8980    2.0471    4.0332 C   0  0  0  0  0
   11.4106    0.8743    3.4700 C   0  0  0  0  0
   11.3553    0.6558    2.0881 C   0  0  0  0  0
   10.7403    1.6185    1.2755 C   0  0  0  0  0
   10.1947    2.7773    1.8436 C   0  0  0  0  0
   10.2717    2.9884    3.2207 C   0  0  0  0  0
   10.7299    1.3708   -0.4918 S   0  0  0  0  0
   12.1188    1.2753   -0.9016 O   0  0  0  0  0
    9.7954    0.2974   -0.7676 O   0  0  0  0  0
   10.0945    2.7928   -1.1523 N   0  0  0  0  0
    8.6546    3.1209   -1.3423 C   0  0  0  0  0
    8.3903    3.3559   -2.8468 C   0  0  0  0  0
    9.6259    3.7631   -3.6635 C   0  0  0  0  0
   10.6972    4.4086   -2.8272 C   0  0  0  0  0
   11.4615    5.4793   -3.2984 C   0  0  0  0  0
   12.4756    6.0111   -2.5019 C   0  0  0  0  0
   12.7415    5.4634   -1.2461 C   0  0  0  0  0
   11.9967    4.3773   -0.7798 C   0  0  0  0  0
   10.9800    3.8479   -1.5722 C   0  0  0  0  0
    7.6253    2.1714   -0.7185 C   0  0  0  0  0
    6.2271    2.8010   -0.6698 C   0  0  0  0  0
    5.0754    1.7419    0.2070 S   0  0  0  0  0
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    1.1244    2.5080    0.0075 C   0  0  0  0  0
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    3.5418    3.8543    0.9376 C   0  0  0  0  0
   -0.2243    4.5515    0.6028 N   0  0  0  0  0
   -0.4392    5.0491   -0.7561 C   0  0  0  0  0
   -1.7871    5.7246   -0.8942 C   0  0  0  0  0
   -2.0889    6.8779   -0.1545 C   0  0  0  0  0
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   -4.2508    7.0329   -1.2250 C   0  0  0  0  0
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   11.8367   -0.4738    1.4860 O   0  0  0  0  0
   12.8638   -1.1847    2.1706 C   0  0  0  0  0
   11.3923    3.4362    6.9432 H   0  0  0  0  0
   10.0748    3.9375    5.8771 H   0  0  0  0  0
   11.7950    4.1017    5.3545 H   0  0  0  0  0
   11.8506    0.1427    4.1405 H   0  0  0  0  0
    9.7137    3.5358    1.2381 H   0  0  0  0  0
    9.8251    3.8874    3.6317 H   0  0  0  0  0
    8.5120    4.0875   -0.8341 H   0  0  0  0  0
    7.6322    4.1453   -2.9397 H   0  0  0  0  0
    7.9502    2.4647   -3.3123 H   0  0  0  0  0
    9.3170    4.4211   -4.4844 H   0  0  0  0  0
   10.0627    2.8683   -4.1267 H   0  0  0  0  0
   11.2771    5.8992   -4.2838 H   0  0  0  0  0
   13.0687    6.8471   -2.8647 H   0  0  0  0  0
   13.5377    5.8772   -0.6316 H   0  0  0  0  0
   12.2318    3.9656    0.1953 H   0  0  0  0  0
    7.9188    1.9105    0.3031 H   0  0  0  0  0
    7.5715    1.2334   -1.2827 H   0  0  0  0  0
    5.8259    2.9513   -1.6767 H   0  0  0  0  0
    6.2680    3.7563   -0.1420 H   0  0  0  0  0
    2.3977    1.4225    1.3891 H   0  0  0  0  0
    2.4489    0.8646   -0.2978 H   0  0  0  0  0
    1.1212    2.7207   -1.0684 H   0  0  0  0  0
    0.2597    1.8665    0.2155 H   0  0  0  0  0
    1.0130    3.5260    1.8793 H   0  0  0  0  0
    2.3522    4.9934   -0.4419 H   0  0  0  0  0
    2.2494    5.5537    1.2310 H   0  0  0  0  0
    4.4114    4.4872    0.7435 H   0  0  0  0  0
    3.5431    3.5846    2.0000 H   0  0  0  0  0
   -1.0191    3.9614    0.8523 H   0  0  0  0  0
   -0.3853    4.2301   -1.4806 H   0  0  0  0  0
    0.3257    5.7826   -1.0334 H   0  0  0  0  0
   -1.3637    7.2730    0.5536 H   0  0  0  0  0
   -3.5345    8.4236    0.2550 H   0  0  0  0  0
   -5.2009    7.5431   -1.3585 H   0  0  0  0  0
   -4.6983    5.4960   -2.6648 H   0  0  0  0  0
   -2.5394    4.3388   -2.3816 H   0  0  0  0  0
   13.6808   -0.5188    2.4660 H   0  0  0  0  0
   13.2714   -1.9284    1.4799 H   0  0  0  0  0
   12.4589   -1.7215    3.0340 H   0  0  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL583083

>  <PubChem CID>
45483238

>  <Formula>
C31H39N3O6S2

>  <Molecular Weight>
613.788000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C31H39N3O6S2/c1-39-28-14-15-31(30(22-28)40-2)42(37,38)34-27(13-12-25-10-6-7-11-29(25)34)18-21-41(35,36)33-19-16-26(17-20-33)32-23-24-8-4-3-5-9-24/h3-11,14-15,22,26-27,32H,12-13,16-21,23H2,1-2H3

>  <InChI Key>
NNEUOWNHFVADBM-UHFFFAOYSA-N

