
 CHEMBL479399

 68 70  0  0  0  0  0  0  0  0999 V2000
   13.5223    8.5629   -2.9106 C   0  0  0  0  0
   12.7715    7.4172   -3.5748 C   0  0  0  0  0
   11.8198    6.7557   -2.5887 C   0  0  0  0  0
   11.0338    5.6021   -3.2059 C   0  0  0  0  0
   10.1966    5.0251   -2.1886 O   0  0  0  0  0
   10.7726    4.0769   -1.4203 C   0  0  0  0  0
   11.8747    3.5863   -1.6174 O   0  0  0  0  0
   10.0600    3.7128   -0.2940 N   0  0  0  0  0
    8.6063    4.3172    0.1826 S   0  0  0  0  0
    7.6471    4.0613   -0.8680 O   0  0  0  0  0
    8.3931    3.8158    1.5255 O   0  0  0  0  0
    8.6568    6.0927    0.3823 C   0  0  0  0  0
    7.6801    7.0811    0.3687 C   0  0  0  0  0
    8.2641    8.3911    0.4824 C   0  0  0  0  0
    9.6373    8.3616    0.6298 C   0  0  0  0  0
   10.2014    6.7504    0.7146 S   0  0  0  0  0
   10.6053    9.5150    0.6347 C   0  0  0  0  0
   11.0742   10.0032    2.0189 C   0  0  0  0  0
   11.8348    8.9439    2.8197 C   0  0  0  0  0
   11.9865   11.2236    1.8280 C   0  0  0  0  0
    6.2569    6.7840    0.2301 C   0  0  0  0  0
    5.6597    5.7886    1.0116 C   0  0  0  0  0
    4.2990    5.4963    0.8919 C   0  0  0  0  0
    3.4710    6.2767    0.0882 C   0  0  0  0  0
    4.0715    7.2564   -0.7207 C   0  0  0  0  0
    5.4530    7.5011   -0.6604 C   0  0  0  0  0
    1.9890    6.1009   -0.0195 C   0  0  0  0  0
    1.4942    6.3635   -1.1195 O   0  0  0  0  0
    1.1871    5.7141    1.0626 N   0  0  0  0  0
   -0.2311    5.4614    0.8067 C   0  0  0  0  0
   -0.5101    3.9596    0.8775 C   0  0  0  0  0
   -0.0006    3.3488    2.1888 C   0  0  0  0  0
    1.4460    3.7607    2.4874 C   0  0  0  0  0
    1.5959    5.2820    2.3979 C   0  0  0  0  0
   14.2339    9.0090   -3.6114 H   0  0  0  0  0
   14.0798    8.2119   -2.0358 H   0  0  0  0  0
   12.8303    9.3449   -2.5817 H   0  0  0  0  0
   13.4915    6.6811   -3.9487 H   0  0  0  0  0
   12.2135    7.7998   -4.4368 H   0  0  0  0  0
   11.1124    7.4982   -2.2014 H   0  0  0  0  0
   12.3835    6.3938   -1.7199 H   0  0  0  0  0
   11.6905    4.8500   -3.6579 H   0  0  0  0  0
   10.3738    5.9739   -3.9952 H   0  0  0  0  0
   10.4726    3.0288    0.3276 H   0  0  0  0  0
    7.6960    9.3143    0.4375 H   0  0  0  0  0
   10.1172   10.3564    0.1227 H   0  0  0  0  0
   11.4747    9.2604    0.0142 H   0  0  0  0  0
   10.2033   10.3172    2.6074 H   0  0  0  0  0
   12.6271    8.4825    2.2203 H   0  0  0  0  0
   11.1621    8.1577    3.1744 H   0  0  0  0  0
   12.3020    9.3839    3.7078 H   0  0  0  0  0
   12.8807   10.9607    1.2513 H   0  0  0  0  0
   12.3161   11.6234    2.7936 H   0  0  0  0  0
   11.4646   12.0252    1.2962 H   0  0  0  0  0
    6.2411    5.2119    1.7274 H   0  0  0  0  0
    3.9252    4.6401    1.4373 H   0  0  0  0  0
    3.4636    7.8324   -1.4162 H   0  0  0  0  0
    5.8818    8.2540   -1.3183 H   0  0  0  0  0
   -0.5484    5.8558   -0.1626 H   0  0  0  0  0
   -0.8081    5.9928    1.5739 H   0  0  0  0  0
   -1.5859    3.7761    0.7768 H   0  0  0  0  0
   -0.0147    3.4608    0.0353 H   0  0  0  0  0
   -0.6435    3.6782    3.0138 H   0  0  0  0  0
   -0.0754    2.2567    2.1409 H   0  0  0  0  0
    1.7374    3.4067    3.4815 H   0  0  0  0  0
    2.1058    3.2716    1.7600 H   0  0  0  0  0
    0.9288    5.7623    3.1245 H   0  0  0  0  0
    2.5965    5.6176    2.6611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL479399

>  <PubChem CID>
44567817

>  <Formula>
C25H34N2O5S2

>  <Molecular Weight>
506.676000

>  <IUPAC Name>
butyl N-[5-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]sulfonylcarbamate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)N3CCCCC3

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)N3CCCCC3

>  <InChI Std. ID>
InChI=1S/C25H34N2O5S2/c1-4-5-15-32-25(29)26-34(30,31)24-22(17-21(33-24)16-18(2)3)19-9-11-20(12-10-19)23(28)27-13-7-6-8-14-27/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,26,29)

>  <InChI Key>
PQLJODPWSGTUJB-UHFFFAOYSA-N

