
 MLS003120640

 51 54  0  0  0  0  0  0  0  0999 V2000
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    3.2776    1.1348   -1.1061 S   0  0  0  0  0
    3.1902    0.2508   -2.2461 O   0  0  0  0  0
    4.0663    2.3490   -1.1366 O   0  0  0  0  0
    3.7817    0.2938    0.2818 N   0  0  0  0  0
    4.1343   -1.0785    0.0931 C   0  0  0  0  0
    3.1420   -2.0558    0.1216 C   0  0  0  0  0
    3.4823   -3.3863   -0.1101 C   0  0  0  0  0
    4.8093   -3.7279   -0.3831 C   0  0  0  0  0
    5.8080   -2.7451   -0.4295 C   0  0  0  0  0
    5.4596   -1.4150   -0.1960 C   0  0  0  0  0
    7.1172   -3.1772   -0.7213 N   0  0  0  0  0
    8.2714   -2.4194   -0.7869 C   0  0  0  0  0
    8.3527   -1.2121   -0.5806 O   0  0  0  0  0
    9.5201   -3.1564   -1.1249 C   0  0  0  0  0
   10.7401   -2.4638   -1.2236 C   0  0  0  0  0
   11.9329   -3.1270   -1.5161 C   0  0  0  0  0
   11.9502   -4.5114   -1.7278 C   0  0  0  0  0
   10.7427   -5.2373   -1.6608 C   0  0  0  0  0
    9.5758   -4.5366   -1.3543 C   0  0  0  0  0
    8.5180   -5.3996   -1.3143 O   0  0  0  0  0
    8.9914   -6.6349   -1.5999 C   0  0  0  0  0
   10.3536   -6.6081   -1.8254 C   0  0  0  0  0
   11.1173   -7.7955   -2.1858 C   0  0  0  0  0
   10.7713   -9.0550   -1.6736 C   0  0  0  0  0
   11.4721  -10.2060   -2.0611 C   0  0  0  0  0
   12.5600  -10.0974   -2.9323 C   0  0  0  0  0
   12.9185   -8.8484   -3.4387 C   0  0  0  0  0
   12.1937   -7.7087   -3.0783 C   0  0  0  0  0
   11.0210  -11.5147   -1.5182 C   0  0  0  0  0
   10.3683  -11.5903   -0.4852 O   0  0  0  0  0
   11.3137  -12.6332   -2.2472 N   0  0  0  0  0
    1.6715    2.1539    0.3061 H   0  0  0  0  0
    1.0345    0.6742   -0.4990 H   0  0  0  0  0
    1.2016    2.1990   -1.4168 H   0  0  0  0  0
    4.5273    0.8425    0.7190 H   0  0  0  0  0
    2.1095   -1.7908    0.3258 H   0  0  0  0  0
    2.7171   -4.1577   -0.0851 H   0  0  0  0  0
    5.0511   -4.7725   -0.5650 H   0  0  0  0  0
    6.1993   -0.6246   -0.2500 H   0  0  0  0  0
    7.2202   -4.1720   -0.8979 H   0  0  0  0  0
   10.7603   -1.3858   -1.0624 H   0  0  0  0  0
   12.8609   -2.5612   -1.5755 H   0  0  0  0  0
   12.8928   -5.0095   -1.9361 H   0  0  0  0  0
    8.2465   -7.4195   -1.6152 H   0  0  0  0  0
    9.9470   -9.1591   -0.9692 H   0  0  0  0  0
   13.1475  -10.9667   -3.2105 H   0  0  0  0  0
   13.7613   -8.7595   -4.1205 H   0  0  0  0  0
   12.4758   -6.7562   -3.5202 H   0  0  0  0  0
   11.6282  -12.5963   -3.2057 H   0  0  0  0  0
   10.9041  -13.4997   -1.9212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 10 12  1  0  0  0
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M  END

>  <Chemical Name>
MLS003120640

>  <PubChem CID>
49791160

>  <Formula>
C23H19N3O5S

>  <Molecular Weight>
449.481000

>  <IUPAC Name>
3-(3-carbamoylphenyl)-N-[3-(methanesulfonamido)phenyl]-1-benzofuran-7-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CC(=CC=C4)C(=O)N

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CC(=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H19N3O5S/c1-32(29,30)26-17-8-3-7-16(12-17)25-23(28)19-10-4-9-18-20(13-31-21(18)19)14-5-2-6-15(11-14)22(24)27/h2-13,26H,1H3,(H2,24,27)(H,25,28)

>  <InChI Key>
AGHSZCLKXBSJEX-UHFFFAOYSA-N

