
 CHEMBL1777958

 76 80  0  0  0  0  0  0  0  0999 V2000
   14.6962    2.6681    2.6824 C   0  0  0  0  0
   13.9232    1.3806    2.6911 C   0  0  0  0  0
   12.5222    1.4001    2.7708 C   0  0  0  0  0
   11.7915    0.2082    2.7835 C   0  0  0  0  0
   12.4701   -1.0079    2.7068 C   0  0  0  0  0
   13.8660   -1.0430    2.6120 C   0  0  0  0  0
   14.5875    0.1511    2.5969 C   0  0  0  0  0
   11.5919   -2.5491    2.7890 S   0  0  0  0  0
   12.1910   -3.3101    3.8615 O   0  0  0  0  0
   10.1691   -2.2869    2.7539 O   0  0  0  0  0
   12.0253   -3.2786    1.3066 N   0  0  0  0  0
   12.0898   -4.7723    1.3375 C   0  0  0  0  0
   10.7045   -5.4027    1.2171 C   0  0  0  0  0
    9.8736   -4.8102    0.1877 N   0  0  0  0  0
    9.9200   -3.4631   -0.0883 C   0  0  0  0  0
    8.9421   -2.9001   -0.5741 O   0  0  0  0  0
   11.2718   -2.7628    0.0956 C   0  0  0  0  0
   12.1431   -2.9710   -1.1418 C   0  0  0  0  0
   11.5157   -2.4297   -2.4019 C   0  0  0  0  0
   11.0003   -3.1667   -3.2357 O   0  0  0  0  0
   11.6249   -1.0718   -2.5496 N   0  0  0  0  0
   11.2292   -0.3919   -3.7763 C   0  0  0  0  0
   12.2718   -0.5938   -4.8869 C   0  0  0  0  0
   13.5738    0.1259   -4.5457 C   0  0  0  0  0
   13.3542    1.6301   -4.3846 C   0  0  0  0  0
   12.0804    2.0061   -3.6654 C   0  0  0  0  0
   11.0473    1.0748   -3.4514 C   0  0  0  0  0
    9.8584    1.4888   -2.8317 C   0  0  0  0  0
    9.7024    2.8064   -2.4062 C   0  0  0  0  0
   10.7296    3.7385   -2.5903 C   0  0  0  0  0
   11.9030    3.3356   -3.2458 C   0  0  0  0  0
   10.5863    5.1492   -2.0631 C   0  0  0  0  0
   10.1947    6.1521   -3.0724 N   0  0  0  0  0
   10.3133    7.4952   -2.4761 C   0  0  0  0  0
    9.9091    8.6015   -3.4497 C   0  0  0  0  0
    8.4969    8.3811   -3.9726 C   0  0  0  0  0
    8.3736    6.9821   -4.5598 C   0  0  0  0  0
    8.8239    5.9151   -3.5592 C   0  0  0  0  0
   14.3248    3.3428    3.4605 H   0  0  0  0  0
   14.6037    3.1563    1.7076 H   0  0  0  0  0
   15.7594    2.4951    2.8827 H   0  0  0  0  0
   11.9938    2.3497    2.8401 H   0  0  0  0  0
   10.7079    0.2403    2.8705 H   0  0  0  0  0
   14.3922   -1.9929    2.5687 H   0  0  0  0  0
   15.6734    0.1154    2.5295 H   0  0  0  0  0
   12.5945   -5.1255    2.2424 H   0  0  0  0  0
   12.7311   -5.1032    0.5128 H   0  0  0  0  0
   10.7962   -6.4698    0.9890 H   0  0  0  0  0
   10.1570   -5.3053    2.1618 H   0  0  0  0  0
    8.9526   -5.2036    0.0358 H   0  0  0  0  0
   11.0735   -1.6915    0.2259 H   0  0  0  0  0
   12.3455   -4.0318   -1.3269 H   0  0  0  0  0
   13.1199   -2.4918   -1.0008 H   0  0  0  0  0
   12.1415   -0.5267   -1.8723 H   0  0  0  0  0
   10.2791   -0.8209   -4.1200 H   0  0  0  0  0
   12.4731   -1.6602   -5.0407 H   0  0  0  0  0
   11.8821   -0.2028   -5.8359 H   0  0  0  0  0
   14.3192   -0.0540   -5.3292 H   0  0  0  0  0
   13.9927   -0.2880   -3.6199 H   0  0  0  0  0
   13.3258    2.0917   -5.3796 H   0  0  0  0  0
   14.2162    2.0506   -3.8519 H   0  0  0  0  0
    9.0549    0.7742   -2.6602 H   0  0  0  0  0
    8.7746    3.0985   -1.9198 H   0  0  0  0  0
   12.6923    4.0652   -3.4179 H   0  0  0  0  0
   11.5616    5.4231   -1.6369 H   0  0  0  0  0
    9.8872    5.1540   -1.2151 H   0  0  0  0  0
   11.3539    7.6735   -2.1779 H   0  0  0  0  0
    9.6985    7.5707   -1.5689 H   0  0  0  0  0
    9.9694    9.5739   -2.9483 H   0  0  0  0  0
   10.6134    8.6295   -4.2905 H   0  0  0  0  0
    7.7771    8.5017   -3.1535 H   0  0  0  0  0
    8.2524    9.1328   -4.7306 H   0  0  0  0  0
    7.3343    6.7963   -4.8535 H   0  0  0  0  0
    8.9813    6.9119   -5.4709 H   0  0  0  0  0
    8.1152    5.8853   -2.7209 H   0  0  0  0  0
    8.7650    4.9491   -4.0726 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 17  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 24 59  1  0  0  0
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 25 60  1  0  0  0
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 27 28  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
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 30 32  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
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 36 37  1  0  0  0
 36 71  1  0  0  0
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 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1777958

>  <PubChem CID>
53248885

>  <Formula>
C29H38N4O4S

>  <Molecular Weight>
538.707000

>  <IUPAC Name>
2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCNC(=O)C2CC(=O)NC3CCCC4=C3C=CC(=C4)CN5CCCCC5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]3CCCC4=C3C=CC(=C4)CN5CCCCC5

>  <InChI Std. ID>
InChI=1S/C29H38N4O4S/c1-21-8-11-24(12-9-21)38(36,37)33-17-14-30-29(35)27(33)19-28(34)31-26-7-5-6-23-18-22(10-13-25(23)26)20-32-15-3-2-4-16-32/h8-13,18,26-27H,2-7,14-17,19-20H2,1H3,(H,30,35)(H,31,34)/t26-,27-/m1/s1

>  <InChI Key>
KOPYHSKMDVXZJU-KAYWLYCHSA-N

