
 CHEMBL356618

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.2300    4.6533   -2.0703 C   0  0  0  0  0
    4.6518    3.3238   -2.3750 C   0  0  0  0  0
    3.3753    2.8519   -2.1375 C   0  0  0  0  0
    3.2477    1.6096   -2.6737 O   0  0  0  0  0
    4.4471    1.2111   -3.2253 N   0  0  0  0  0
    5.2866    2.2371   -3.0453 C   0  0  0  0  0
    6.6697    2.1513   -3.5739 C   0  0  0  0  0
    2.2702    3.5548   -1.5757 N   0  0  0  0  0
    2.3404    3.7618    0.1166 S   0  0  0  0  0
    1.1330    3.1140    0.5839 O   0  0  0  0  0
    3.6570    3.4200    0.6079 O   0  0  0  0  0
    2.1383    5.5229    0.3327 C   0  0  0  0  0
    1.8059    6.0755    1.5880 C   0  0  0  0  0
    1.7350    7.4834    1.6761 C   0  0  0  0  0
    1.9166    8.3012    0.5589 C   0  0  0  0  0
    2.1556    7.7286   -0.6812 C   0  0  0  0  0
    2.3114    6.3512   -0.7899 C   0  0  0  0  0
    2.2852    8.5714   -1.7493 O   0  0  0  0  0
    1.4065    8.2695   -2.8429 C   0  0  0  0  0
    0.0728    8.9598   -2.6844 C   0  0  0  0  0
   -0.1300   10.2424   -3.2114 C   0  0  0  0  0
   -1.3639   10.8792   -3.0681 C   0  0  0  0  0
   -2.4022   10.2462   -2.3872 C   0  0  0  0  0
   -2.2078    8.9770   -1.8461 C   0  0  0  0  0
   -0.9767    8.3362   -1.9930 C   0  0  0  0  0
    1.4570    5.2960    2.7895 C   0  0  0  0  0
    2.3626    4.4405    3.4290 C   0  0  0  0  0
    1.9701    3.6805    4.5375 C   0  0  0  0  0
    0.6686    3.7740    5.0457 C   0  0  0  0  0
   -0.2260    4.6637    4.4468 C   0  0  0  0  0
    0.1643    5.4105    3.3337 C   0  0  0  0  0
    0.2145    2.8870    6.1802 C   0  0  0  0  0
   -0.5960    1.6631    5.7039 C   0  0  0  0  0
    0.2420    0.7102    4.8465 C   0  0  0  0  0
   -1.1588    0.9073    6.9097 C   0  0  0  0  0
    6.2844    4.7127   -2.3556 H   0  0  0  0  0
    5.1682    4.8809   -1.0034 H   0  0  0  0  0
    4.7015    5.4336   -2.6267 H   0  0  0  0  0
    7.3690    2.7172   -2.9510 H   0  0  0  0  0
    6.7099    2.5560   -4.5904 H   0  0  0  0  0
    7.0197    1.1146   -3.6034 H   0  0  0  0  0
    1.4096    3.0240   -1.7401 H   0  0  0  0  0
    1.5141    7.9564    2.6332 H   0  0  0  0  0
    1.8351    9.3810    0.6544 H   0  0  0  0  0
    2.5696    5.9324   -1.7552 H   0  0  0  0  0
    1.2619    7.1947   -3.0068 H   0  0  0  0  0
    1.8970    8.6350   -3.7534 H   0  0  0  0  0
    0.6730   10.7528   -3.7384 H   0  0  0  0  0
   -1.5143   11.8711   -3.4864 H   0  0  0  0  0
   -3.3615   10.7443   -2.2746 H   0  0  0  0  0
   -3.0149    8.4866   -1.3079 H   0  0  0  0  0
   -0.8409    7.3478   -1.5597 H   0  0  0  0  0
    3.3816    4.3343    3.0623 H   0  0  0  0  0
    2.6836    2.9903    4.9828 H   0  0  0  0  0
   -1.2400    4.7644    4.8263 H   0  0  0  0  0
   -0.5644    6.0763    2.8749 H   0  0  0  0  0
   -0.3985    3.4917    6.8625 H   0  0  0  0  0
    1.0815    2.5637    6.7702 H   0  0  0  0  0
   -1.4455    2.0039    5.0977 H   0  0  0  0  0
    1.1449    0.3892    5.3768 H   0  0  0  0  0
    0.5464    1.1827    3.9074 H   0  0  0  0  0
   -0.3325   -0.1846    4.5843 H   0  0  0  0  0
   -0.3565    0.5478    7.5631 H   0  0  0  0  0
   -1.7460    0.0408    6.5866 H   0  0  0  0  0
   -1.8167    1.5525    7.5012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  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 26  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356618

>  <PubChem CID>
10696421

>  <Formula>
C28H30N2O4S

>  <Molecular Weight>
490.618000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=CC(=C2)OCC3=CC=CC=C3)C4=CC=C(C=C4)CC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=CC(=C2)OCC3=CC=CC=C3)C4=CC=C(C=C4)CC(C)C

>  <InChI Std. ID>
InChI=1S/C28H30N2O4S/c1-19(2)16-22-10-12-24(13-11-22)26-15-14-25(33-18-23-8-6-5-7-9-23)17-27(26)35(31,32)30-28-20(3)21(4)29-34-28/h5-15,17,19,30H,16,18H2,1-4H3

>  <InChI Key>
GUIBBUSDEQPUPN-UHFFFAOYSA-N

