
 CHEMBL480507

 58 59  0  0  0  0  0  0  0  0999 V2000
   14.9088    2.1851   -4.5309 C   0  0  0  0  0
   13.8954    1.6949   -3.5086 C   0  0  0  0  0
   13.0454    2.8362   -2.9557 C   0  0  0  0  0
   12.0305    2.3383   -1.9304 C   0  0  0  0  0
   11.1476    3.4000   -1.5412 O   0  0  0  0  0
   11.6065    4.2602   -0.6045 C   0  0  0  0  0
   12.7017    4.1998   -0.0733 O   0  0  0  0  0
   10.7415    5.2967   -0.2712 N   0  0  0  0  0
    9.1027    5.2448   -0.4970 S   0  0  0  0  0
    8.7567    4.8871   -1.8523 O   0  0  0  0  0
    8.5859    4.4806    0.6200 O   0  0  0  0  0
    8.6249    6.9464   -0.2406 C   0  0  0  0  0
    7.7305    7.1969    0.8201 C   0  0  0  0  0
    7.3219    8.4948    1.1167 C   0  0  0  0  0
    7.7845    9.5529    0.3482 C   0  0  0  0  0
    8.6645    9.3089   -0.7075 C   0  0  0  0  0
    9.1246    8.0084   -1.0254 C   0  0  0  0  0
   10.1206    7.9047   -2.1115 C   0  0  0  0  0
   11.3324    8.6162   -2.0086 C   0  0  0  0  0
   12.2564    8.6382   -3.0561 C   0  0  0  0  0
   12.0275    7.8854   -4.2082 C   0  0  0  0  0
   10.8195    7.1943   -4.3422 C   0  0  0  0  0
    9.8717    7.2211   -3.3102 C   0  0  0  0  0
   12.9719    7.9260   -5.3518 C   0  0  0  0  0
   12.4903    8.1415   -6.4638 O   0  0  0  0  0
   14.3471    7.7563   -5.1422 N   0  0  0  0  0
   15.2309    7.9584   -6.2920 C   0  0  0  0  0
   15.6112    9.4221   -6.4457 C   0  0  0  0  0
   14.9603    7.1837   -3.9399 C   0  0  0  0  0
   15.1593    5.6856   -4.0733 C   0  0  0  0  0
   15.4539    1.3399   -4.9619 H   0  0  0  0  0
   15.6412    2.8511   -4.0652 H   0  0  0  0  0
   14.4185    2.7249   -5.3474 H   0  0  0  0  0
   14.4257    1.1949   -2.6903 H   0  0  0  0  0
   13.2468    0.9483   -3.9810 H   0  0  0  0  0
   12.5179    3.3478   -3.7704 H   0  0  0  0  0
   13.6905    3.5913   -2.4927 H   0  0  0  0  0
   12.5193    1.8983   -1.0532 H   0  0  0  0  0
   11.4029    1.5584   -2.3749 H   0  0  0  0  0
   11.0580    5.8690    0.5012 H   0  0  0  0  0
    7.3452    6.3813    1.4312 H   0  0  0  0  0
    6.6382    8.6778    1.9431 H   0  0  0  0  0
    7.4658   10.5687    0.5661 H   0  0  0  0  0
    9.0044   10.1618   -1.2964 H   0  0  0  0  0
   11.5482    9.2018   -1.1164 H   0  0  0  0  0
   13.1451    9.2599   -2.9730 H   0  0  0  0  0
   10.5968    6.6592   -5.2640 H   0  0  0  0  0
    8.9199    6.7155   -3.4729 H   0  0  0  0  0
   14.7363    7.6086   -7.2049 H   0  0  0  0  0
   16.1367    7.3553   -6.1676 H   0  0  0  0  0
   16.0890    9.8001   -5.5359 H   0  0  0  0  0
   14.7294   10.0405   -6.6420 H   0  0  0  0  0
   16.3098    9.5479   -7.2784 H   0  0  0  0  0
   14.3475    7.3536   -3.0570 H   0  0  0  0  0
   15.9169    7.6885   -3.7664 H   0  0  0  0  0
   14.2162    5.1940   -4.3290 H   0  0  0  0  0
   15.5279    5.2681   -3.1314 H   0  0  0  0  0
   15.8842    5.4439   -4.8562 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  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 40  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 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
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 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL480507

>  <PubChem CID>
44567852

>  <Formula>
C22H28N2O5S

>  <Molecular Weight>
432.535000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)C(=O)N(CC)CC

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)C(=O)N(CC)CC

>  <InChI Std. ID>
InChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26)

>  <InChI Key>
GGNLYTMMLGWDCJ-UHFFFAOYSA-N

