
 CHEMBL38243

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.2167    2.1051    3.4049 C   0  0  0  0  0
    6.5409    1.5810    2.9299 C   0  0  0  0  0
    6.9893    1.8771    1.6344 C   0  0  0  0  0
    8.2066    1.3718    1.1726 C   0  0  0  0  0
    8.9723    0.5544    2.0070 C   0  0  0  0  0
    8.5378    0.2494    3.2992 C   0  0  0  0  0
    7.3208    0.7600    3.7554 C   0  0  0  0  0
   10.5307   -0.0617    1.4323 S   0  0  0  0  0
   11.2881    1.0681    0.9418 O   0  0  0  0  0
   11.0712   -0.9717    2.4178 O   0  0  0  0  0
   10.1129   -0.9653    0.0698 N   0  0  0  0  0
    9.7055   -2.3650    0.2854 C   0  0  0  0  0
    9.2884   -3.0191   -1.0474 C   0  0  0  0  0
   10.4167   -3.1137   -1.9925 N   0  0  0  0  0
   10.0683   -3.7297   -3.2814 C   0  0  0  0  0
    9.5199   -5.1187   -3.1746 C   0  0  0  0  0
   10.0184   -6.2610   -2.5616 C   0  0  0  0  0
    9.2775   -7.4447   -2.6440 C   0  0  0  0  0
    8.0512   -7.4778   -3.3278 C   0  0  0  0  0
    7.5484   -6.3233   -3.9268 C   0  0  0  0  0
    8.3042   -5.1680   -3.8269 C   0  0  0  0  0
    7.9767   -3.8363   -4.3060 C   0  0  0  0  0
    6.9799   -3.5128   -4.9196 O   0  0  0  0  0
    8.9728   -3.0060   -3.8867 O   0  0  0  0  0
   11.2820   -3.6695   -4.2313 C   0  0  0  0  0
   11.2185   -3.0223   -5.4813 C   0  0  0  0  0
   12.3109   -3.0228   -6.3541 C   0  0  0  0  0
   13.4908   -3.6677   -5.9973 C   0  0  0  0  0
   13.5879   -4.2955   -4.7594 C   0  0  0  0  0
   12.4999   -4.2873   -3.8819 C   0  0  0  0  0
    5.1011    3.1599    3.1348 H   0  0  0  0  0
    5.1277    2.0348    4.4942 H   0  0  0  0  0
    4.4036    1.5279    2.9538 H   0  0  0  0  0
    6.3925    2.5104    0.9808 H   0  0  0  0  0
    8.5533    1.6211    0.1726 H   0  0  0  0  0
    9.1393   -0.3724    3.9584 H   0  0  0  0  0
    6.9883    0.5190    4.7632 H   0  0  0  0  0
   10.7815   -0.7846   -0.6765 H   0  0  0  0  0
    8.8568   -2.3980    0.9770 H   0  0  0  0  0
   10.5367   -2.9321    0.7185 H   0  0  0  0  0
    8.4689   -2.4363   -1.4839 H   0  0  0  0  0
    8.9066   -4.0183   -0.8113 H   0  0  0  0  0
   10.7158   -2.1694   -2.2267 H   0  0  0  0  0
   10.9607   -6.2436   -2.0219 H   0  0  0  0  0
    9.6542   -8.3506   -2.1725 H   0  0  0  0  0
    7.4889   -8.4072   -3.3826 H   0  0  0  0  0
    6.5952   -6.3246   -4.4466 H   0  0  0  0  0
   10.3134   -2.5094   -5.8022 H   0  0  0  0  0
   12.2349   -2.5226   -7.3167 H   0  0  0  0  0
   14.3349   -3.6771   -6.6820 H   0  0  0  0  0
   14.5109   -4.7951   -4.4760 H   0  0  0  0  0
   12.6104   -4.7755   -2.9163 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38243

>  <PubChem CID>
9888496

>  <Formula>
C23H22N2O4S

>  <Molecular Weight>
422.499000

>  <IUPAC Name>
4-methyl-N-[2-[(3-oxo-1-phenyl-2-benzofuran-1-yl)amino]ethyl]benzenesulfonamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCNC2(C3=CC=CC=C3C(=O)O2)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCNC2(C3=CC=CC=C3C(=O)O2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H22N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-15-24-23(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22(26)29-23/h2-14,24-25H,15-16H2,1H3

>  <InChI Key>
DAJOKVSLVAAJLL-UHFFFAOYSA-N

