
 SCHEMBL1279764

 51 53  0  0  0  0  0  0  0  0999 V2000
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    4.2138    1.3247    0.3007 C   0  0  0  0  0
    6.2370    2.2299   -0.9379 C   0  0  0  0  0
    6.9229    1.0219   -1.4782 N   0  0  0  0  0
    6.3497    0.4437   -2.7237 C   0  0  0  0  0
    5.1080   -0.3986   -2.5019 C   0  0  0  0  0
    3.8762    0.0109   -3.0324 C   0  0  0  0  0
    2.7072   -0.7045   -2.7611 C   0  0  0  0  0
    2.7581   -1.8627   -1.9806 C   0  0  0  0  0
    3.9908   -2.3111   -1.4920 C   0  0  0  0  0
    5.1589   -1.5813   -1.7474 C   0  0  0  0  0
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    9.0661    1.5533   -0.1741 O   0  0  0  0  0
    9.2308    0.1205   -2.2342 O   0  0  0  0  0
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    9.0770    3.7888   -4.6467 C   0  0  0  0  0
    9.1801    5.0206   -4.0034 C   0  0  0  0  0
    9.1508    5.1080   -2.6151 C   0  0  0  0  0
    9.0063    3.9421   -1.8607 C   0  0  0  0  0
    9.3154    6.1330   -4.7791 O   0  0  0  0  0
    0.9855   -0.0729    2.8882 H   0  0  0  0  0
    0.3835    0.3927    1.2932 H   0  0  0  0  0
    0.9673    1.6421    2.4602 H   0  0  0  0  0
    0.9417    2.2710    0.0973 H   0  0  0  0  0
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    4.2870    3.7516   -2.0922 H   0  0  0  0  0
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    9.2388    6.0643   -2.1079 H   0  0  0  0  0
    8.9890    4.0098   -0.7742 H   0  0  0  0  0
    9.4362    6.9076   -4.2044 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279764

>  <PubChem CID>
25207288

>  <Formula>
C22H21NO6S

>  <Molecular Weight>
427.471000

>  <IUPAC Name>
4-[[(4-hydroxyphenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)O

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

>  <InChI Key>
LMGGVTVXSSGCMW-UHFFFAOYSA-N

