
 CHEMBL205964

 90 93  0  0  0  0  0  0  0  0999 V2000
    4.5150   -1.5469    1.2242 C   0  0  0  0  0
    4.6669   -0.6196    2.4461 C   0  0  0  0  0
    3.5799   -0.9922    3.4647 C   0  0  0  0  0
    6.0584   -0.8300    3.0587 C   0  0  0  0  0
    4.5389    0.7615    1.9554 N   0  0  0  0  0
    4.3946    1.8956    2.7349 C   0  0  0  0  0
    4.2495    1.8938    3.9484 O   0  0  0  0  0
    4.5025    3.1885    1.9839 C   0  0  0  0  0
    4.9397    4.3342    2.6581 C   0  0  0  0  0
    5.2128    5.5110    1.9480 C   0  0  0  0  0
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    4.4983    4.4417   -0.0936 C   0  0  0  0  0
    4.2328    3.2660    0.6110 C   0  0  0  0  0
    5.5180    6.7452   -0.2542 C   0  0  0  0  0
    7.0471    6.7139   -0.5255 C   0  0  0  0  0
    7.5369    5.4048   -1.1696 C   0  0  0  0  0
    7.1139    5.3141   -2.6348 C   0  0  0  0  0
    7.6782    6.3971   -3.4507 N   0  0  0  0  0
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    9.1444    6.3308   -3.6396 C   0  0  0  0  0
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   11.1399    4.8796   -4.3781 C   0  0  0  0  0
   11.5488    3.5301   -4.8368 N   0  0  0  0  0
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   10.3583    1.5314   -4.0630 C   0  0  0  0  0
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   13.2488    1.2103   -0.6078 Cl  0  0  0  0  0
   11.6669    3.2858   -6.2130 C   0  0  0  0  0
   11.4826    4.1709   -7.0550 O   0  0  0  0  0
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   14.8493    2.8897  -10.9083 O   0  0  0  0  0
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    5.2813   -1.3362    0.4683 H   0  0  0  0  0
    3.5402   -1.4020    0.7428 H   0  0  0  0  0
    4.6012   -2.6020    1.5037 H   0  0  0  0  0
    2.5806   -0.7631    3.0787 H   0  0  0  0  0
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    3.6136   -2.0629    3.6987 H   0  0  0  0  0
    6.8467   -0.5747    2.3404 H   0  0  0  0  0
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    6.2078   -0.2008    3.9425 H   0  0  0  0  0
    4.9355    0.9123    1.0388 H   0  0  0  0  0
    5.1086    4.3019    3.7332 H   0  0  0  0  0
    5.5966    6.3760    2.4848 H   0  0  0  0  0
    4.3276    4.4609   -1.1678 H   0  0  0  0  0
    3.8296    2.4173    0.0668 H   0  0  0  0  0
    5.2644    7.6646    0.2901 H   0  0  0  0  0
    4.9533    6.7970   -1.1926 H   0  0  0  0  0
    7.5479    6.8126    0.4474 H   0  0  0  0  0
    7.1814    4.5261   -0.6245 H   0  0  0  0  0
    8.6300    5.3556   -1.0908 H   0  0  0  0  0
    7.3590    4.3285   -3.0396 H   0  0  0  0  0
    6.0207    5.3585   -2.7132 H   0  0  0  0  0
    7.6874    8.5175   -3.4776 H   0  0  0  0  0
    6.1542    7.7866   -3.0920 H   0  0  0  0  0
    8.5740    8.0522   -1.2596 H   0  0  0  0  0
    7.0092    8.8226   -1.0741 H   0  0  0  0  0
    9.6755    6.5025   -2.6967 H   0  0  0  0  0
    9.4445    7.1389   -4.3190 H   0  0  0  0  0
    9.1512    4.8655   -5.2439 H   0  0  0  0  0
    9.2734    4.1726   -3.6328 H   0  0  0  0  0
   11.6170    5.0780   -3.4109 H   0  0  0  0  0
   11.5185    5.6301   -5.0812 H   0  0  0  0  0
   13.0195    3.1213   -2.6484 H   0  0  0  0  0
    9.4567   -0.2810   -3.3397 H   0  0  0  0  0
    9.6577    1.6178   -4.8920 H   0  0  0  0  0
   11.9052    1.1596   -5.9015 H   0  0  0  0  0
   10.4528    1.7458   -7.9665 H   0  0  0  0  0
   11.4869    0.3265   -7.9287 H   0  0  0  0  0
   11.7281    1.3414  -10.0562 H   0  0  0  0  0
   12.0787    2.9452   -9.3901 H   0  0  0  0  0
   15.3605    2.1691   -8.0368 H   0  0  0  0  0
   14.0948    3.3948   -8.2134 H   0  0  0  0  0
   14.0461    0.8442   -6.5260 H   0  0  0  0  0
   14.1462    2.4876   -5.9072 H   0  0  0  0  0
   16.5208    1.0524   -9.5548 H   0  0  0  0  0
   16.4587    0.4638  -11.2328 H   0  0  0  0  0
   15.5933   -0.4379   -9.9588 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  5  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL205964

>  <PubChem CID>
11527582

>  <Formula>
C33H46Cl2N4O4S

>  <Molecular Weight>
665.715000

>  <IUPAC Name>
N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C33H46Cl2N4O4S/c1-33(2,3)36-31(40)26-8-6-24(7-9-26)22-25-12-18-37(19-13-25)16-5-17-39(28-10-11-29(34)30(35)23-28)32(41)27-14-20-38(21-15-27)44(4,42)43/h6-11,23,25,27H,5,12-22H2,1-4H3,(H,36,40)

>  <InChI Key>
AFKBGLZHUWDUOY-UHFFFAOYSA-N

