
 SCHEMBL1278916

 51 53  0  0  0  0  0  0  0  0999 V2000
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    5.0086    0.1297   -0.7677 C   0  0  0  0  0
    4.2917   -1.1271   -1.1317 N   0  0  0  0  0
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    4.3019   -0.7313   -3.6882 C   0  0  0  0  0
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    5.6404   -3.7682    4.8475 O   0  0  0  0  0
    6.9973    3.1423   -3.6531 H   0  0  0  0  0
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    5.3125    3.6281   -3.8758 H   0  0  0  0  0
    4.0459    4.5668   -2.0806 H   0  0  0  0  0
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    4.7990   -4.1289    5.1719 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1278916

>  <PubChem CID>
25207289

>  <Formula>
C22H21NO6S

>  <Molecular Weight>
427.471000

>  <IUPAC Name>
4-[[(4-hydroxyphenyl)sulfonyl-[(2-methoxyphenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)O

>  <Isomeric SMILES>
COC1=CC=CC=C1CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C22H21NO6S/c1-29-21-5-3-2-4-18(21)15-23(14-16-6-8-17(9-7-16)22(25)26)30(27,28)20-12-10-19(24)11-13-20/h2-13,24H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
SAOZWYAIVLBQRF-UHFFFAOYSA-N

