
 SCHEMBL1279068

 54 56  0  0  0  0  0  0  0  0999 V2000
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    4.2375    0.3583    0.1815 C   0  0  0  0  0
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    3.8446    2.4852   -0.9150 C   0  0  0  0  0
    3.5583    1.1282   -0.7640 C   0  0  0  0  0
    5.1060    4.5757   -0.2599 C   0  0  0  0  0
    6.2951    4.9578   -1.0749 N   0  0  0  0  0
    6.3965    4.2204   -2.3602 C   0  0  0  0  0
    7.5728    4.4992   -3.2626 C   0  0  0  0  0
    7.3578    4.8865   -4.5959 C   0  0  0  0  0
    8.4271    5.1264   -5.4657 C   0  0  0  0  0
    9.7287    4.9817   -4.9830 C   0  0  0  0  0
    9.9618    4.5802   -3.6689 C   0  0  0  0  0
    8.8888    4.3255   -2.8139 C   0  0  0  0  0
   10.7954    5.2246   -5.7583 F   0  0  0  0  0
    8.0446    5.4971   -6.7265 O   0  0  0  0  0
    9.0617    5.5244   -7.7201 C   0  0  0  0  0
    6.6286    6.6372   -1.0416 S   0  0  0  0  0
    6.2092    7.1482    0.2480 O   0  0  0  0  0
    7.9815    6.8680   -1.4971 O   0  0  0  0  0
    5.5267    7.3691   -2.2462 C   0  0  0  0  0
    6.0553    7.9530   -3.4038 C   0  0  0  0  0
    5.2117    8.6325   -4.2897 C   0  0  0  0  0
    3.8397    8.7232   -4.0221 C   0  0  0  0  0
    3.3156    8.1309   -2.8669 C   0  0  0  0  0
    4.1614    7.4826   -1.9639 C   0  0  0  0  0
    2.9115    9.4673   -4.9057 C   0  0  0  0  0
    1.6983    9.3706   -4.9023 O   0  0  0  0  0
    3.5477   10.3477   -5.6940 O   0  0  0  0  0
    4.0385   -2.7737    1.1298 H   0  0  0  0  0
    4.2792   -1.4039    2.2213 H   0  0  0  0  0
    5.5472   -1.8587    1.0163 H   0  0  0  0  0
    5.7748    0.3964    1.7149 H   0  0  0  0  0
    6.2889    2.7681    1.4377 H   0  0  0  0  0
    3.2876    3.0604   -1.6510 H   0  0  0  0  0
    2.7911    0.6668   -1.3816 H   0  0  0  0  0
    5.2232    4.9660    0.7589 H   0  0  0  0  0
    4.2089    5.0417   -0.6752 H   0  0  0  0  0
    5.4603    4.3605   -2.9149 H   0  0  0  0  0
    6.4667    3.1467   -2.1414 H   0  0  0  0  0
    6.3445    5.0030   -4.9756 H   0  0  0  0  0
   10.9830    4.4801   -3.3140 H   0  0  0  0  0
    9.0825    4.0263   -1.7855 H   0  0  0  0  0
    8.5768    5.7032   -8.6849 H   0  0  0  0  0
    9.5815    4.5626   -7.7862 H   0  0  0  0  0
    9.7597    6.3485   -7.5437 H   0  0  0  0  0
    7.1244    7.9154   -3.6108 H   0  0  0  0  0
    5.6351    9.1027   -5.1752 H   0  0  0  0  0
    2.2515    8.2112   -2.6469 H   0  0  0  0  0
    3.7459    7.1093   -1.0330 H   0  0  0  0  0
    2.8255   10.8211   -6.1572 H   0  0  0  0  0
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  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279068

>  <PubChem CID>
57944972

>  <Formula>
C23H22FNO6S

>  <Molecular Weight>
459.488000

>  <IUPAC Name>
4-[(4-fluoro-3-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C23H22FNO6S/c1-30-19-8-3-16(4-9-19)14-25(15-17-5-12-21(24)22(13-17)31-2)32(28,29)20-10-6-18(7-11-20)23(26)27/h3-13H,14-15H2,1-2H3,(H,26,27)

>  <InChI Key>
NFUHADOILDJEGX-UHFFFAOYSA-N

