
 SCHEMBL1279014

 54 56  0  0  0  0  0  0  0  0999 V2000
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    4.8221    0.1410    1.2874 C   0  0  0  0  0
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    4.1608    1.8565   -0.2869 C   0  0  0  0  0
    4.9618    2.7962    0.3776 C   0  0  0  0  0
    5.7253    2.3804    1.4755 C   0  0  0  0  0
    5.6531    1.0590    1.9307 C   0  0  0  0  0
    4.9515    4.2472   -0.0482 C   0  0  0  0  0
    6.2020    4.7280   -0.6817 N   0  0  0  0  0
    6.5442    4.0872   -1.9775 C   0  0  0  0  0
    8.0179    3.9194   -2.2662 C   0  0  0  0  0
    8.7531    2.9578   -1.5512 C   0  0  0  0  0
   10.1033    2.7465   -1.8271 C   0  0  0  0  0
   10.7374    3.5058   -2.8057 C   0  0  0  0  0
   10.0223    4.4722   -3.5173 C   0  0  0  0  0
    8.6616    4.6784   -3.2638 C   0  0  0  0  0
    7.8746    5.5869   -3.9250 O   0  0  0  0  0
    8.4631    6.2961   -5.0071 C   0  0  0  0  0
    6.5153    6.3953   -0.5152 S   0  0  0  0  0
    6.0432    6.8022    0.7944 O   0  0  0  0  0
    7.8834    6.6595   -0.9018 O   0  0  0  0  0
    5.4898    7.2911   -1.6807 C   0  0  0  0  0
    5.8049    8.6426   -1.8894 C   0  0  0  0  0
    5.0379    9.4215   -2.7646 C   0  0  0  0  0
    3.9511    8.8528   -3.4387 C   0  0  0  0  0
    3.6423    7.5041   -3.2323 C   0  0  0  0  0
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    3.0976    9.6264   -4.3719 C   0  0  0  0  0
    2.0466    9.2462   -4.8558 O   0  0  0  0  0
    3.6216   10.8242   -4.6815 O   0  0  0  0  0
    4.4534   -2.4465    3.2313 H   0  0  0  0  0
    4.2636   -0.7422    3.6622 H   0  0  0  0  0
    5.8959   -1.4271    3.3050 H   0  0  0  0  0
    3.4690   -0.1818   -0.3538 H   0  0  0  0  0
    3.5619    2.1452   -1.1474 H   0  0  0  0  0
    6.3657    3.0924    1.9943 H   0  0  0  0  0
    6.2563    0.7744    2.7865 H   0  0  0  0  0
    4.7221    4.8233    0.8551 H   0  0  0  0  0
    4.1023    4.3999   -0.7175 H   0  0  0  0  0
    6.0406    4.6039   -2.7977 H   0  0  0  0  0
    6.1153    3.0787   -2.0173 H   0  0  0  0  0
    8.2672    2.3631   -0.7801 H   0  0  0  0  0
   10.6607    1.9934   -1.2762 H   0  0  0  0  0
   11.7930    3.3506   -3.0143 H   0  0  0  0  0
   10.5607    5.0509   -4.2602 H   0  0  0  0  0
    8.7623    5.6084   -5.8049 H   0  0  0  0  0
    9.3051    6.9119   -4.6750 H   0  0  0  0  0
    7.7027    6.9691   -5.4152 H   0  0  0  0  0
    6.6453    9.0959   -1.3643 H   0  0  0  0  0
    5.2919   10.4696   -2.9062 H   0  0  0  0  0
    2.8004    7.0514   -3.7546 H   0  0  0  0  0
    4.1339    5.6874   -2.2538 H   0  0  0  0  0
    2.9805   11.2038   -5.3188 H   0  0  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279014

>  <PubChem CID>
57422352

>  <Formula>
C23H23NO6S

>  <Molecular Weight>
441.498000

>  <IUPAC Name>
4-[(2-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2OC)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2OC)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23NO6S/c1-29-20-11-7-17(8-12-20)15-24(16-19-5-3-4-6-22(19)30-2)31(27,28)21-13-9-18(10-14-21)23(25)26/h3-14H,15-16H2,1-2H3,(H,25,26)

>  <InChI Key>
SUXWUHBVGUAFSJ-UHFFFAOYSA-N

