
 SCHEMBL1279497

 52 54  0  0  0  0  0  0  0  0999 V2000
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    5.4460    5.3547   -0.5391 C   0  0  0  0  0
    5.7598    6.7353   -0.0805 N   0  0  0  0  0
    6.2683    7.6583   -1.1257 C   0  0  0  0  0
    5.3289    7.8413   -2.2978 C   0  0  0  0  0
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    3.1879    8.5831   -3.1736 C   0  0  0  0  0
    3.5804    8.2130   -4.4585 C   0  0  0  0  0
    4.8408    7.6568   -4.6693 C   0  0  0  0  0
    5.7132    7.4726   -3.5951 C   0  0  0  0  0
    6.5107    6.9624    1.4238 S   0  0  0  0  0
    7.8088    6.3295    1.3989 O   0  0  0  0  0
    6.3938    8.3676    1.7658 O   0  0  0  0  0
    5.4675    6.0778    2.5582 C   0  0  0  0  0
    5.8595    4.8244    3.0350 C   0  0  0  0  0
    5.0192    4.1250    3.9040 C   0  0  0  0  0
    3.8084    4.6931    4.3248 C   0  0  0  0  0
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    3.1575    2.7638    5.6068 O   0  0  0  0  0
    1.8290    4.5601    5.5975 O   0  0  0  0  0
   10.1439   -0.4422   -2.1417 H   0  0  0  0  0
    9.3352    0.8609   -3.0288 H   0  0  0  0  0
    8.3935   -0.2132   -1.9826 H   0  0  0  0  0
   10.5798    1.7126   -1.0029 H   0  0  0  0  0
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    6.6939    7.0411   -3.7814 H   0  0  0  0  0
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    5.3123    3.1361    4.2533 H   0  0  0  0  0
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    3.9970    7.6638    2.6584 H   0  0  0  0  0
    1.3579    3.9241    6.1762 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279497

>  <PubChem CID>
57422376

>  <Formula>
C23H23NO4S

>  <Molecular Weight>
409.500000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23NO4S/c1-2-18-8-10-20(11-9-18)17-24(16-19-6-4-3-5-7-19)29(27,28)22-14-12-21(13-15-22)23(25)26/h3-15H,2,16-17H2,1H3,(H,25,26)

>  <InChI Key>
LQWYPRJEEQNGHT-UHFFFAOYSA-N

