
 SCHEMBL1279660

 46 48  0  0  0  0  0  0  0  0999 V2000
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    1.4634   -1.4643    3.9394 C   0  0  0  0  0
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    3.3173    0.4056    1.1750 C   0  0  0  0  0
    4.4336   -0.0969    0.3466 N   0  0  0  0  0
    4.1415   -0.5459   -1.0263 C   0  0  0  0  0
    3.3696    0.4339   -1.8836 C   0  0  0  0  0
    3.9476    1.6554   -2.2616 C   0  0  0  0  0
    3.2502    2.5330   -3.0930 C   0  0  0  0  0
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    1.3839    1.0099   -3.1682 C   0  0  0  0  0
    2.0819    0.1218   -2.3485 C   0  0  0  0  0
    3.9793    4.0138   -3.5788 Cl  0  0  0  0  0
    5.7551   -0.8106    1.1269 S   0  0  0  0  0
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    5.9493   -0.1394    2.3955 O   0  0  0  0  0
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    5.2221   -3.4254    0.4357 C   0  0  0  0  0
    4.8209   -4.7369    0.7009 C   0  0  0  0  0
    4.4526   -5.1118    2.0000 C   0  0  0  0  0
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    2.6652    1.0550    0.5800 H   0  0  0  0  0
    3.6159   -1.5045   -0.9980 H   0  0  0  0  0
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    4.9476    1.9129   -1.9173 H   0  0  0  0  0
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    0.3869    0.7561   -3.5207 H   0  0  0  0  0
    1.6102   -0.8225   -2.0878 H   0  0  0  0  0
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    4.2554   -4.4573    4.0573 H   0  0  0  0  0
    4.9706   -2.1463    3.5943 H   0  0  0  0  0
    3.1696   -7.6277    3.4247 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279660

>  <PubChem CID>
57422375

>  <Formula>
C21H18ClNO4S

>  <Molecular Weight>
415.888000

>  <IUPAC Name>
4-[benzyl-[(3-chlorophenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H18ClNO4S/c22-19-8-4-7-17(13-19)15-23(14-16-5-2-1-3-6-16)28(26,27)20-11-9-18(10-12-20)21(24)25/h1-13H,14-15H2,(H,24,25)

>  <InChI Key>
KXWPZVUAGUOJMF-UHFFFAOYSA-N

