
 CHEMBL218447

 95 97  0  0  0  0  0  0  0  0999 V2000
    1.3090   -0.9021   -1.0563 C   0  0  0  0  0
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   10.8100    7.3860    0.2099 H   0  0  0  0  0
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   14.8538   10.6260   -1.4051 H   0  0  0  0  0
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   18.4723   13.2870    1.2415 H   0  0  0  0  0
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   19.1819   10.3313    5.0441 H   0  0  0  0  0
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   15.0565    5.5559    7.7696 H   0  0  0  0  0
   16.5407    9.3140    6.3044 H   0  0  0  0  0
   12.5674    7.3425    6.2996 H   0  0  0  0  0
   18.4680    3.7209    9.9566 H   0  0  0  0  0
   18.5416   13.6344    7.9537 H   0  0  0  0  0
   17.7001   15.7174    8.9770 H   0  0  0  0  0
   15.7927   16.9307    7.9516 H   0  0  0  0  0
   14.7261   16.0526    5.8915 H   0  0  0  0  0
   15.5455   13.9804    4.8515 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL218447

>  <PubChem CID>
16105533

>  <Formula>
C37H48N2O7S

>  <Molecular Weight>
664.858000

>  <IUPAC Name>
5-[[(E)-[(4-hexadecoxyphenyl)-phenylmethylidene]amino]sulfamoyl]benzene-1,3-dicarboxylic acid

>  <XlogP>
11.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=NNS(=O)(=O)C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)/C(=N/NS(=O)(=O)C2=CC(=CC(=C2)C(=O)O)C(=O)O)/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C37H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-46-33-23-21-30(22-24-33)35(29-19-16-15-17-20-29)38-39-47(44,45)34-27-31(36(40)41)26-32(28-34)37(42)43/h15-17,19-24,26-28,39H,2-14,18,25H2,1H3,(H,40,41)(H,42,43)/b38-35+

>  <InChI Key>
CIYSHCQALNQVBY-OBEQGSJMSA-N

