
 CHEMBL583084

 85 89  0  0  0  0  0  0  0  0999 V2000
   10.0608   -1.2046    6.5277 C   0  0  0  0  0
    9.2858   -1.3966    5.3484 O   0  0  0  0  0
    8.5181   -0.3270    4.9756 C   0  0  0  0  0
    7.3399   -0.6414    4.2974 C   0  0  0  0  0
    6.4642    0.3682    3.8882 C   0  0  0  0  0
    6.7638    1.7119    4.1441 C   0  0  0  0  0
    7.9786    2.0228    4.7735 C   0  0  0  0  0
    8.8495    1.0098    5.1907 C   0  0  0  0  0
    5.8000    2.8088    3.7535 C   0  0  0  0  0
    6.1881    3.4298    2.4875 N   0  0  0  0  0
    5.2717    4.5034    2.0596 C   0  0  0  0  0
    5.3250    5.7445    2.9595 C   0  0  0  0  0
    6.6936    6.4117    2.9156 C   0  0  0  0  0
    7.0941    6.7652    1.5346 N   0  0  0  0  0
    6.9830    5.6472    0.5633 C   0  0  0  0  0
    5.6228    4.9575    0.6339 C   0  0  0  0  0
    6.8381    8.3364    0.9773 S   0  0  0  0  0
    7.3260    8.4240   -0.3811 O   0  0  0  0  0
    5.4681    8.6833    1.2969 O   0  0  0  0  0
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   10.3058    9.5740    3.0072 C   0  0  0  0  0
    9.8808    9.4512    4.4838 C   0  0  0  0  0
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   10.4239   10.9910    2.5342 N   0  0  0  0  0
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   16.6214   10.7880    5.0592 O   0  0  0  0  0
   16.7552   11.5213    6.2713 C   0  0  0  0  0
   12.5869   13.2388    3.7968 O   0  0  0  0  0
   13.0402   14.4282    4.4295 C   0  0  0  0  0
   10.4570   -2.1795    6.8288 H   0  0  0  0  0
    9.4463   -0.8257    7.3521 H   0  0  0  0  0
   10.9133   -0.5454    6.3379 H   0  0  0  0  0
    7.0928   -1.6822    4.1041 H   0  0  0  0  0
    5.5424    0.0948    3.3809 H   0  0  0  0  0
    8.2508    3.0621    4.9442 H   0  0  0  0  0
    9.7826    1.2925    5.6664 H   0  0  0  0  0
    5.7915    3.5409    4.5684 H   0  0  0  0  0
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    6.2122    2.6978    1.7757 H   0  0  0  0  0
    4.2471    4.1100    2.0457 H   0  0  0  0  0
    5.0656    5.4989    3.9945 H   0  0  0  0  0
    4.5594    6.4560    2.6241 H   0  0  0  0  0
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    7.4627    5.7532    3.3361 H   0  0  0  0  0
    7.1563    5.9918   -0.4609 H   0  0  0  0  0
    7.7885    4.9343    0.7738 H   0  0  0  0  0
    4.8475    5.6516    0.2820 H   0  0  0  0  0
    5.6053    4.1033   -0.0544 H   0  0  0  0  0
    7.4545    9.3509    3.0023 H   0  0  0  0  0
    7.8968   10.3335    1.6042 H   0  0  0  0  0
    9.7681    8.7906    1.0531 H   0  0  0  0  0
    9.3600    7.7422    2.3931 H   0  0  0  0  0
   11.2944    9.1015    2.9424 H   0  0  0  0  0
   10.2070    8.4796    4.8751 H   0  0  0  0  0
    8.7906    9.4622    4.5886 H   0  0  0  0  0
   11.5413   10.5430    5.3646 H   0  0  0  0  0
   10.0922   10.4444    6.3754 H   0  0  0  0  0
    9.6323   12.8314    6.6962 H   0  0  0  0  0
    8.8580   14.9629    5.7084 H   0  0  0  0  0
    8.7440   15.2250    3.2422 H   0  0  0  0  0
    9.4272   13.3747    1.7663 H   0  0  0  0  0
   14.7352   12.7543    5.3255 H   0  0  0  0  0
   16.0407    9.3565    3.0614 H   0  0  0  0  0
   14.0553    9.5359    1.6217 H   0  0  0  0  0
   17.6568   11.1669    6.7802 H   0  0  0  0  0
   15.9040   11.3413    6.9369 H   0  0  0  0  0
   16.8839   12.5905    6.0747 H   0  0  0  0  0
   12.2895   15.2054    4.2589 H   0  0  0  0  0
   13.9855   14.7746    3.9988 H   0  0  0  0  0
   13.1275   14.2862    5.5115 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL583084

>  <PubChem CID>
45483240

>  <Formula>
C32H41N3O7S2

>  <Molecular Weight>
643.814000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)CNC2CCN(CC2)S(=O)(=O)CCC3CCC4=CC=CC=C4N3S(=O)(=O)C5=C(C=C(C=C5)OC)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CNC2CCN(CC2)S(=O)(=O)CCC3CCC4=CC=CC=C4N3S(=O)(=O)C5=C(C=C(C=C5)OC)OC

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

>  <InChI Key>
RAHQNTORFBTXPI-UHFFFAOYSA-N

