
 SCHEMBL1279013

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.1696    0.1418   -6.1358 C   0  0  0  0  0
    2.5029   -1.2397   -5.8883 O   0  0  0  0  0
    2.7159   -1.2141   -4.5459 C   0  0  0  0  0
    2.5328    0.0375   -4.0077 C   0  0  0  0  0
    2.1710    0.9556   -4.9430 O   0  0  0  0  0
    2.7247    0.2891   -2.6648 C   0  0  0  0  0
    3.1169   -0.7792   -1.8405 C   0  0  0  0  0
    3.2711   -2.0696   -2.4022 C   0  0  0  0  0
    3.0812   -2.2903   -3.7696 C   0  0  0  0  0
    3.4004   -0.5460   -0.3760 C   0  0  0  0  0
    4.7544    0.0184   -0.0523 N   0  0  0  0  0
    4.7349    0.6347    1.3104 C   0  0  0  0  0
    5.8896    1.5562    1.6280 C   0  0  0  0  0
    6.6289    1.3692    2.8067 C   0  0  0  0  0
    7.7347    2.1723    3.0871 C   0  0  0  0  0
    8.1072    3.1785    2.1993 C   0  0  0  0  0
    7.3661    3.3921    1.0380 C   0  0  0  0  0
    6.2570    2.5911    0.7560 C   0  0  0  0  0
    6.0619   -1.0831   -0.2947 S   0  0  0  0  0
    7.2686   -0.5959    0.3287 O   0  0  0  0  0
    5.5623   -2.4117    0.0071 O   0  0  0  0  0
    6.3888   -1.0005   -2.0408 C   0  0  0  0  0
    6.8371   -2.1487   -2.7009 C   0  0  0  0  0
    7.0659   -2.1049   -4.0778 C   0  0  0  0  0
    6.8304   -0.9207   -4.7908 C   0  0  0  0  0
    6.3876    0.2262   -4.1191 C   0  0  0  0  0
    6.1863    0.1941   -2.7384 C   0  0  0  0  0
    7.0289   -0.8386   -6.2563 C   0  0  0  0  0
    6.6040    0.0353   -6.9865 O   0  0  0  0  0
    7.7994   -1.8363   -6.7255 O   0  0  0  0  0
    2.8939    0.5583   -6.8454 H   0  0  0  0  0
    1.1711    0.1832   -6.5868 H   0  0  0  0  0
    2.5897    1.2911   -2.2714 H   0  0  0  0  0
    3.5739   -2.9070   -1.7738 H   0  0  0  0  0
    3.2309   -3.2703   -4.2074 H   0  0  0  0  0
    3.2255   -1.4622    0.2019 H   0  0  0  0  0
    2.6306    0.1518   -0.0185 H   0  0  0  0  0
    4.6505   -0.1637    2.0582 H   0  0  0  0  0
    3.8292    1.2469    1.4133 H   0  0  0  0  0
    6.3733    0.5684    3.4972 H   0  0  0  0  0
    8.3187    1.9958    3.9865 H   0  0  0  0  0
    8.9831    3.7876    2.4070 H   0  0  0  0  0
    7.6653    4.1715    0.3421 H   0  0  0  0  0
    5.7007    2.7574   -0.1628 H   0  0  0  0  0
    7.0094   -3.0713   -2.1508 H   0  0  0  0  0
    7.4149   -2.9990   -4.5890 H   0  0  0  0  0
    6.1950    1.1450   -4.6695 H   0  0  0  0  0
    5.8472    1.0889   -2.2242 H   0  0  0  0  0
    7.8922   -1.6336   -7.6796 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
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  9 35  1  0  0  0
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 11 19  1  0  0  0
 11 12  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 41  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 30 49  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279013

>  <PubChem CID>
57422384

>  <Formula>
C22H19NO6S

>  <Molecular Weight>
425.455000

>  <IUPAC Name>
4-[1,3-benzodioxol-5-ylmethyl(benzyl)sulfamoyl]benzoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)CN(CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H19NO6S/c24-22(25)18-7-9-19(10-8-18)30(26,27)23(13-16-4-2-1-3-5-16)14-17-6-11-20-21(12-17)29-15-28-20/h1-12H,13-15H2,(H,24,25)

>  <InChI Key>
HGBARHIQMAAKKA-UHFFFAOYSA-N

