
 CHEMBL266832

 66 68  0  0  0  0  0  0  0  0999 V2000
    5.2453    4.1996    4.0720 C   0  0  0  0  0
    4.5758    3.1710    3.1954 C   0  0  0  0  0
    3.6995    2.4417    3.6482 O   0  0  0  0  0
    5.0868    3.1663    1.9090 N   0  0  0  0  0
    4.6974    2.3364    0.8334 C   0  0  0  0  0
    3.7386    1.3324    0.9437 C   0  0  0  0  0
    3.4067    0.5571   -0.1650 C   0  0  0  0  0
    4.0290    0.7869   -1.3918 C   0  0  0  0  0
    4.9906    1.7945   -1.5491 C   0  0  0  0  0
    5.3147    2.5558   -0.4128 C   0  0  0  0  0
    5.5190    2.0382   -2.8142 N   0  0  0  0  0
    6.2312    0.9261   -3.4738 C   0  0  0  0  0
    6.3248    1.1725   -5.0045 C   0  0  0  0  0
    6.8480    2.5030   -5.4183 N   0  0  0  0  0
    6.0730    3.5376   -4.6890 C   0  0  0  0  0
    6.0358    3.3715   -3.1505 C   0  0  0  0  0
    8.2971    2.5848   -5.1929 C   0  0  0  0  0
    8.9254    3.8823   -5.7290 C   0  0  0  0  0
   10.4470    3.9200   -5.5504 C   0  0  0  0  0
   10.8553    3.9947   -4.0805 C   0  0  0  0  0
   12.3182    3.9576   -3.9798 N   0  0  0  0  0
   12.9788    3.8218   -2.4355 S   0  0  0  0  0
   14.3928    4.0506   -2.6045 O   0  0  0  0  0
   12.1844    4.6702   -1.5717 O   0  0  0  0  0
   12.6625    2.0908   -2.0013 C   0  0  0  0  0
   13.1255    1.0952   -3.0688 C   0  0  0  0  0
   14.6272    0.8275   -3.0469 C   0  0  0  0  0
   15.1131    0.4446   -1.6540 C   0  0  0  0  0
   14.7235    1.4841   -0.6099 C   0  0  0  0  0
   13.2220    1.7577   -0.6138 C   0  0  0  0  0
    5.3956    5.1358    3.5270 H   0  0  0  0  0
    6.2077    3.8120    4.4161 H   0  0  0  0  0
    4.6101    4.4088    4.9378 H   0  0  0  0  0
    5.8100    3.8440    1.7053 H   0  0  0  0  0
    3.2240    1.1272    1.8764 H   0  0  0  0  0
    2.6460   -0.2140   -0.0777 H   0  0  0  0  0
    3.7130    0.1994   -2.2500 H   0  0  0  0  0
    6.0655    3.3351   -0.4958 H   0  0  0  0  0
    5.7259   -0.0338   -3.3194 H   0  0  0  0  0
    7.2369    0.8327   -3.0449 H   0  0  0  0  0
    6.9183    0.3742   -5.4673 H   0  0  0  0  0
    5.3166    1.0706   -5.4281 H   0  0  0  0  0
    6.4189    4.5438   -4.9440 H   0  0  0  0  0
    5.0402    3.4952   -5.0623 H   0  0  0  0  0
    7.0358    3.5160   -2.7236 H   0  0  0  0  0
    5.3801    4.1518   -2.7457 H   0  0  0  0  0
    8.7792    1.7508   -5.7199 H   0  0  0  0  0
    8.5292    2.4595   -4.1320 H   0  0  0  0  0
    8.5038    4.7600   -5.2281 H   0  0  0  0  0
    8.6950    3.9804   -6.7972 H   0  0  0  0  0
   10.8402    4.8003   -6.0750 H   0  0  0  0  0
   10.9017    3.0446   -6.0305 H   0  0  0  0  0
   10.4436    3.1443   -3.5334 H   0  0  0  0  0
   10.4725    4.9197   -3.6373 H   0  0  0  0  0
   12.8201    4.6746   -4.5077 H   0  0  0  0  0
   11.5687    2.0339   -1.9301 H   0  0  0  0  0
   12.8269    1.4139   -4.0726 H   0  0  0  0  0
   12.6098    0.1424   -2.8889 H   0  0  0  0  0
   14.8599    0.0175   -3.7481 H   0  0  0  0  0
   15.1725    1.7088   -3.4007 H   0  0  0  0  0
   14.6871   -0.5273   -1.3753 H   0  0  0  0  0
   16.2020    0.3230   -1.6646 H   0  0  0  0  0
   15.0247    1.1325    0.3837 H   0  0  0  0  0
   15.2760    2.4126   -0.7895 H   0  0  0  0  0
   12.7104    0.8594   -0.2441 H   0  0  0  0  0
   12.9948    2.5584    0.0995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266832

>  <PubChem CID>
10343002

>  <Formula>
C22H36N4O3S

>  <Molecular Weight>
436.615000

>  <IUPAC Name>
N-[3-[4-[4-(cyclohexylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCNS(=O)(=O)C3CCCCC3

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCNS(=O)(=O)C3CCCCC3

>  <InChI Std. ID>
InChI=1S/C22H36N4O3S/c1-19(27)24-20-8-7-9-21(18-20)26-16-14-25(15-17-26)13-6-5-12-23-30(28,29)22-10-3-2-4-11-22/h7-9,18,22-23H,2-6,10-17H2,1H3,(H,24,27)

>  <InChI Key>
CDYPPCDOSCBLSH-UHFFFAOYSA-N

