
 CHEMBL343477

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.2387    0.2291   -2.1111 C   0  0  0  0  0
    0.1292    1.1833   -3.1806 C   0  0  0  0  0
    0.3890    2.5339   -3.0751 C   0  0  0  0  0
    0.7447    3.0226   -4.2940 O   0  0  0  0  0
    0.7123    2.0058   -5.2310 N   0  0  0  0  0
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    0.3157    3.3188   -1.8801 N   0  0  0  0  0
    1.8852    3.6136   -1.2892 S   0  0  0  0  0
    2.1313    2.5861   -0.3059 O   0  0  0  0  0
    2.8119    3.7718   -2.3932 O   0  0  0  0  0
    1.7211    5.2274   -0.5169 C   0  0  0  0  0
    1.2966    5.4929    0.8052 C   0  0  0  0  0
    1.3450    6.8600    1.2287 C   0  0  0  0  0
    1.7668    7.9078    0.4017 C   0  0  0  0  0
    2.1508    7.6096   -0.8979 C   0  0  0  0  0
    2.1299    6.2928   -1.3509 C   0  0  0  0  0
    1.8486    9.2630    0.7855 N   0  0  0  0  0
    1.5005    9.8318    1.9962 C   0  0  0  0  0
    1.0330    9.2483    2.9670 O   0  0  0  0  0
    1.7723   11.3001    2.1030 C   0  0  0  0  0
    2.1122   11.8225    3.3581 C   0  0  0  0  0
    2.4078   13.1796    3.5008 C   0  0  0  0  0
    2.3572   14.0252    2.3934 C   0  0  0  0  0
    1.9984   13.5187    1.1446 C   0  0  0  0  0
    1.6974   12.1619    0.9982 C   0  0  0  0  0
    0.7637    4.5262    1.8041 C   0  0  0  0  0
    1.4827    3.4140    2.2569 C   0  0  0  0  0
    0.9724    2.5495    3.2372 C   0  0  0  0  0
   -0.2387    2.8253    3.8754 C   0  0  0  0  0
   -0.9492    3.9597    3.4787 C   0  0  0  0  0
   -0.4633    4.7814    2.4513 C   0  0  0  0  0
   -0.7409    1.9466    4.9980 C   0  0  0  0  0
    0.1496    1.9695    6.2591 C   0  0  0  0  0
    0.2225    3.3632    6.8887 C   0  0  0  0  0
   -0.3721    0.9664    7.2915 C   0  0  0  0  0
   -0.0621   -0.8060   -2.4191 H   0  0  0  0  0
   -1.2969    0.3353   -1.8541 H   0  0  0  0  0
    0.3566    0.4066   -1.2094 H   0  0  0  0  0
   -0.5985   -0.9660   -4.9278 H   0  0  0  0  0
    1.1701   -0.9926   -5.0706 H   0  0  0  0  0
    0.1823   -0.2622   -6.3492 H   0  0  0  0  0
   -0.1606    2.8060   -1.1367 H   0  0  0  0  0
    1.0542    7.0836    2.2535 H   0  0  0  0  0
    2.4797    8.3872   -1.5828 H   0  0  0  0  0
    2.4485    6.1075   -2.3764 H   0  0  0  0  0
    2.2706    9.8749    0.1001 H   0  0  0  0  0
    2.1545   11.1691    4.2279 H   0  0  0  0  0
    2.6769   13.5760    4.4767 H   0  0  0  0  0
    2.5902   15.0815    2.5060 H   0  0  0  0  0
    1.9445   14.1856    0.2870 H   0  0  0  0  0
    1.3841   11.8057    0.0214 H   0  0  0  0  0
    2.4785    3.2031    1.8740 H   0  0  0  0  0
    1.5550    1.6750    3.5184 H   0  0  0  0  0
   -1.8734    4.2349    3.9823 H   0  0  0  0  0
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    1.1691    1.6662    5.9897 H   0  0  0  0  0
   -0.7751    3.7378    7.1416 H   0  0  0  0  0
    0.6955    4.0816    6.2116 H   0  0  0  0  0
    0.8188    3.3425    7.8074 H   0  0  0  0  0
   -1.3846    1.2231    7.6207 H   0  0  0  0  0
    0.2750    0.9474    8.1752 H   0  0  0  0  0
   -0.3953   -0.0462    6.8755 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  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
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 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
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 33 58  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
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 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343477

>  <PubChem CID>
10839202

>  <Formula>
C28H29N3O4S

>  <Molecular Weight>
503.617000

>  <IUPAC Name>
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-3-[4-(2-methylpropyl)phenyl]phenyl]benzamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)CC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)CC(C)C

>  <InChI Std. ID>
InChI=1S/C28H29N3O4S/c1-18(2)16-21-10-12-22(13-11-21)25-17-24(29-27(32)23-8-6-5-7-9-23)14-15-26(25)36(33,34)31-28-19(3)20(4)30-35-28/h5-15,17-18,31H,16H2,1-4H3,(H,29,32)

>  <InChI Key>
DTOHVNJSMVBCGT-UHFFFAOYSA-N

