
 CHEMBL481664

 71 73  0  0  0  0  0  0  0  0999 V2000
   10.0590    9.7360   -5.0834 C   0  0  0  0  0
    9.1470    8.5355   -5.2853 C   0  0  0  0  0
    9.2090    7.5973   -4.0869 C   0  0  0  0  0
    8.3237    6.3671   -4.2641 C   0  0  0  0  0
    8.4859    5.5154   -3.1211 O   0  0  0  0  0
    9.5221    4.6455   -3.1743 C   0  0  0  0  0
   10.2406    4.4694   -4.1432 O   0  0  0  0  0
    9.8090    3.9984   -1.9840 N   0  0  0  0  0
    9.0325    4.1922   -0.5396 S   0  0  0  0  0
    7.6354    3.9085   -0.7735 O   0  0  0  0  0
    9.8135    3.4368    0.4186 O   0  0  0  0  0
    9.2372    5.9165   -0.1104 C   0  0  0  0  0
    8.2748    6.6124    0.6531 C   0  0  0  0  0
    8.4393    8.0170    0.7515 C   0  0  0  0  0
    9.5060    8.7037    0.1465 C   0  0  0  0  0
   10.4887    7.9655   -0.5116 C   0  0  0  0  0
   10.3607    6.5838   -0.6349 C   0  0  0  0  0
    9.5876   10.2125    0.2086 C   0  0  0  0  0
   10.5281   10.7435    1.2619 C   0  0  0  0  0
   11.8706   11.0067    0.9526 C   0  0  0  0  0
   12.7384   11.5026    1.9266 C   0  0  0  0  0
   12.2740   11.7407    3.2183 C   0  0  0  0  0
   10.9432   11.4794    3.5387 C   0  0  0  0  0
   10.0745   10.9794    2.5672 C   0  0  0  0  0
    7.1589    5.9852    1.4056 C   0  0  0  0  0
    7.3558    4.8393    2.1958 C   0  0  0  0  0
    6.3129    4.2601    2.9272 C   0  0  0  0  0
    5.0764    4.8919    3.0024 C   0  0  0  0  0
    4.8467    6.0207    2.2084 C   0  0  0  0  0
    5.8693    6.5473    1.4079 C   0  0  0  0  0
    3.9608    4.3976    3.8502 C   0  0  0  0  0
    2.8466    4.3607    3.3248 O   0  0  0  0  0
    4.1609    4.0698    5.2005 N   0  0  0  0  0
    2.9662    3.7527    5.9852 C   0  0  0  0  0
    2.6216    2.2744    5.9172 C   0  0  0  0  0
    5.4168    4.1521    5.9537 C   0  0  0  0  0
    5.7325    5.5640    6.4144 C   0  0  0  0  0
   10.0134   10.3990   -5.9526 H   0  0  0  0  0
   11.0991    9.4199   -4.9514 H   0  0  0  0  0
    9.7618   10.3100   -4.1997 H   0  0  0  0  0
    9.4508    8.0011   -6.1927 H   0  0  0  0  0
    8.1184    8.8813   -5.4375 H   0  0  0  0  0
    8.9010    8.1289   -3.1781 H   0  0  0  0  0
   10.2462    7.2854   -3.9129 H   0  0  0  0  0
    8.5422    5.8310   -5.1949 H   0  0  0  0  0
    7.2697    6.6621   -4.3000 H   0  0  0  0  0
   10.6107    3.3799   -1.9652 H   0  0  0  0  0
    7.7176    8.5989    1.3260 H   0  0  0  0  0
   11.3487    8.4636   -0.9540 H   0  0  0  0  0
   11.1398    6.0423   -1.1653 H   0  0  0  0  0
    8.5860   10.6335    0.3708 H   0  0  0  0  0
    9.8846   10.5943   -0.7781 H   0  0  0  0  0
   12.2488   10.8316   -0.0517 H   0  0  0  0  0
   13.7767   11.7046    1.6770 H   0  0  0  0  0
   12.9494   12.1293    3.9758 H   0  0  0  0  0
   10.5810   11.6655    4.5464 H   0  0  0  0  0
    9.0392   10.7806    2.8341 H   0  0  0  0  0
    8.3316    4.3632    2.2571 H   0  0  0  0  0
    6.4902    3.3126    3.4251 H   0  0  0  0  0
    3.8653    6.4918    2.2060 H   0  0  0  0  0
    5.6435    7.4156    0.7917 H   0  0  0  0  0
    2.1177    4.3421    5.6198 H   0  0  0  0  0
    3.1308    4.0551    7.0259 H   0  0  0  0  0
    2.3894    1.9707    4.8915 H   0  0  0  0  0
    1.7492    2.0603    6.5423 H   0  0  0  0  0
    3.4557    1.6585    6.2683 H   0  0  0  0  0
    6.2478    3.7690    5.3676 H   0  0  0  0  0
    5.3461    3.4835    6.8202 H   0  0  0  0  0
    5.7973    6.2578    5.5712 H   0  0  0  0  0
    6.6915    5.5799    6.9423 H   0  0  0  0  0
    4.9614    5.9337    7.0970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  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 47  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 17  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  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 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481664

>  <PubChem CID>
44567850

>  <Formula>
C29H34N2O5S

>  <Molecular Weight>
522.660000

>  <IUPAC Name>
butyl N-[4-benzyl-2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)N(CC)CC

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(C=C1)CC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)N(CC)CC

>  <InChI Std. ID>
InChI=1S/C29H34N2O5S/c1-4-7-19-36-29(33)30-37(34,35)27-18-13-23(20-22-11-9-8-10-12-22)21-26(27)24-14-16-25(17-15-24)28(32)31(5-2)6-3/h8-18,21H,4-7,19-20H2,1-3H3,(H,30,33)

>  <InChI Key>
MGJMQSQHIIDSGP-UHFFFAOYSA-N

