
 CHEMBL480906

 68 70  0  0  0  0  0  0  0  0999 V2000
   13.5975    8.7722   -3.6902 C   0  0  0  0  0
   12.8420    7.5842   -4.2655 C   0  0  0  0  0
   12.0033    6.8896   -3.1994 C   0  0  0  0  0
   11.2787    5.6615   -3.7400 C   0  0  0  0  0
   10.5305    5.0565   -2.6758 O   0  0  0  0  0
   11.2013    4.1621   -1.9103 C   0  0  0  0  0
   12.3481    3.7921   -2.1053 O   0  0  0  0  0
   10.5095    3.7061   -0.8022 N   0  0  0  0  0
    9.0145    4.1933   -0.3080 S   0  0  0  0  0
    8.0823    3.9813   -1.3925 O   0  0  0  0  0
    8.8061    3.5727    0.9850 O   0  0  0  0  0
    8.9736    5.9481    0.0422 C   0  0  0  0  0
    7.9711    6.9136    0.1351 C   0  0  0  0  0
    8.5536    8.2120    0.3896 C   0  0  0  0  0
    9.9255    8.1979    0.4997 C   0  0  0  0  0
   10.5202    6.6089    0.4176 S   0  0  0  0  0
   10.8541    9.3623    0.7080 C   0  0  0  0  0
   11.5060    9.8466   -0.6020 C   0  0  0  0  0
   10.4853   10.4515   -1.5709 C   0  0  0  0  0
   12.6028   10.8704   -0.3035 C   0  0  0  0  0
    6.5209    6.6734    0.0000 C   0  0  0  0  0
    5.9129    5.4655    0.3628 C   0  0  0  0  0
    4.5216    5.3053    0.3136 C   0  0  0  0  0
    3.7004    6.3751   -0.0478 C   0  0  0  0  0
    4.2857    7.5795   -0.4370 C   0  0  0  0  0
    5.6796    7.7211   -0.4203 C   0  0  0  0  0
    2.2152    6.2823    0.0084 C   0  0  0  0  0
    1.5219    6.9574   -0.7425 O   0  0  0  0  0
    1.7099    5.4549    0.9847 N   0  0  0  0  0
    0.2921    5.3146    1.2202 C   0  0  0  0  0
    0.0363    5.0448    2.6807 C   0  0  0  0  0
   -0.2231    6.1060    3.5596 C   0  0  0  0  0
   -0.4176    5.8675    4.9209 C   0  0  0  0  0
   -0.3427    4.5682    5.4190 C   0  0  0  0  0
   -0.0712    3.5065    4.5576 C   0  0  0  0  0
    0.1202    3.7426    3.1950 C   0  0  0  0  0
   14.2481    9.2144   -4.4509 H   0  0  0  0  0
   14.2201    8.4726   -2.8412 H   0  0  0  0  0
   12.9046    9.5474   -3.3512 H   0  0  0  0  0
   13.5619    6.8754   -4.6903 H   0  0  0  0  0
   12.1978    7.9264   -5.0828 H   0  0  0  0  0
   11.2593    7.5845   -2.7941 H   0  0  0  0  0
   12.6394    6.6006   -2.3534 H   0  0  0  0  0
   11.9681    4.9450   -4.2010 H   0  0  0  0  0
   10.5581    5.9586   -4.5098 H   0  0  0  0  0
   10.9945    3.0794   -0.1726 H   0  0  0  0  0
    7.9844    9.1297    0.4834 H   0  0  0  0  0
   11.6354    9.0737    1.4237 H   0  0  0  0  0
   10.3032   10.1882    1.1759 H   0  0  0  0  0
   11.9853    8.9948   -1.0968 H   0  0  0  0  0
    9.9306   11.2716   -1.1024 H   0  0  0  0  0
    9.7644    9.7019   -1.9112 H   0  0  0  0  0
   10.9812   10.8495   -2.4629 H   0  0  0  0  0
   12.1979   11.7532    0.2011 H   0  0  0  0  0
   13.0883   11.2006   -1.2283 H   0  0  0  0  0
   13.3766   10.4340    0.3372 H   0  0  0  0  0
    6.4864    4.6177    0.7215 H   0  0  0  0  0
    4.1015    4.3353    0.5671 H   0  0  0  0  0
    3.6601    8.4211   -0.7304 H   0  0  0  0  0
    6.0892    8.6822   -0.7242 H   0  0  0  0  0
    2.3318    5.0050    1.6409 H   0  0  0  0  0
   -0.0680    4.4796    0.6089 H   0  0  0  0  0
   -0.2438    6.2117    0.8900 H   0  0  0  0  0
   -0.2708    7.1268    3.1851 H   0  0  0  0  0
   -0.6237    6.6966    5.5929 H   0  0  0  0  0
   -0.4927    4.3836    6.4797 H   0  0  0  0  0
   -0.0069    2.4941    4.9484 H   0  0  0  0  0
    0.3381    2.9048    2.5358 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  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 46  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 47  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL480906

>  <PubChem CID>
25141239

>  <Formula>
C27H32N2O5S2

>  <Molecular Weight>
528.682000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <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)NCC3=CC=CC=C3

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)NCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31)

>  <InChI Key>
PJXICYNYHPSYNS-UHFFFAOYSA-N

