
 SCHEMBL1279528

 53 55  0  0  0  0  0  0  0  0999 V2000
   14.4710    0.4116    2.1376 C   0  0  0  0  0
   12.9611    0.5053    2.0087 C   0  0  0  0  0
   12.5453    1.6074    1.0399 C   0  0  0  0  0
   11.1208    1.7126    1.0763 O   0  0  0  0  0
   10.5807    2.8076    0.4606 C   0  0  0  0  0
    9.2605    3.0940    0.8053 C   0  0  0  0  0
    8.5975    4.1877    0.2394 C   0  0  0  0  0
    9.2396    5.0093   -0.6993 C   0  0  0  0  0
   10.5535    4.6885   -1.0632 C   0  0  0  0  0
   11.2237    3.6064   -0.4812 C   0  0  0  0  0
    8.4698    6.1191   -1.3779 C   0  0  0  0  0
    8.9572    7.5039   -1.2271 N   0  0  0  0  0
   10.1517    7.9384   -1.9719 C   0  0  0  0  0
   10.0208    7.7655   -3.4465 C   0  0  0  0  0
    9.9093    8.6605   -4.4921 C   0  0  0  0  0
    9.8652    7.8902   -5.6793 C   0  0  0  0  0
    9.9562    6.5764   -5.2870 C   0  0  0  0  0
   10.0860    6.4930   -3.9390 O   0  0  0  0  0
    8.5937    8.3361    0.1911 S   0  0  0  0  0
    8.5750    9.7510   -0.1285 O   0  0  0  0  0
    7.4591    7.7127    0.8358 O   0  0  0  0  0
   10.0200    8.0811    1.2348 C   0  0  0  0  0
   10.0280    7.0535    2.1800 C   0  0  0  0  0
   11.1140    6.9278    3.0533 C   0  0  0  0  0
   12.1838    7.8325    2.9907 C   0  0  0  0  0
   12.1595    8.8726    2.0531 C   0  0  0  0  0
   11.0737    9.0042    1.1843 C   0  0  0  0  0
   13.3036    7.6738    3.9502 C   0  0  0  0  0
   13.3300    6.9139    4.9001 O   0  0  0  0  0
   14.3518    8.4646    3.6573 O   0  0  0  0  0
   14.7433   -0.3711    2.8521 H   0  0  0  0  0
   14.8917    1.3571    2.4950 H   0  0  0  0  0
   14.9340    0.1721    1.1752 H   0  0  0  0  0
   12.5157    0.6926    2.9930 H   0  0  0  0  0
   12.5538   -0.4550    1.6698 H   0  0  0  0  0
   12.8745    1.3468    0.0268 H   0  0  0  0  0
   13.0040    2.5545    1.3495 H   0  0  0  0  0
    8.7399    2.4567    1.5163 H   0  0  0  0  0
    7.5632    4.3766    0.5236 H   0  0  0  0  0
   11.0694    5.2478   -1.8375 H   0  0  0  0  0
   12.2356    3.3964   -0.8116 H   0  0  0  0  0
    7.4270    6.0932   -1.0339 H   0  0  0  0  0
    8.3623    5.8627   -2.4360 H   0  0  0  0  0
   11.0429    7.4203   -1.6083 H   0  0  0  0  0
   10.3323    9.0056   -1.7977 H   0  0  0  0  0
    9.8718    9.7378   -4.4057 H   0  0  0  0  0
    9.7775    8.2470   -6.6959 H   0  0  0  0  0
    9.9539    5.6332   -5.8162 H   0  0  0  0  0
    9.1938    6.3602    2.2586 H   0  0  0  0  0
   11.1170    6.1273    3.7920 H   0  0  0  0  0
   12.9685    9.5988    2.0077 H   0  0  0  0  0
   11.0485    9.8422    0.4906 H   0  0  0  0  0
   15.0091    8.2550    4.3543 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
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 14 18  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 50  1  0  0  0
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 26 27  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279528

>  <PubChem CID>
25206327

>  <Formula>
C22H23NO6S

>  <Molecular Weight>
429.487000

>  <IUPAC Name>
4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCOC1=CC=C(C=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CCCOC1=CC=C(C=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H23NO6S/c1-2-13-28-19-9-5-17(6-10-19)15-23(16-20-4-3-14-29-20)30(26,27)21-11-7-18(8-12-21)22(24)25/h3-12,14H,2,13,15-16H2,1H3,(H,24,25)

>  <InChI Key>
LWIJOTQNQDTITE-UHFFFAOYSA-N

