
 SCHEMBL1279662

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    3.9086   -0.9837    0.1134 O   0  0  0  0  0
    4.2886    0.3270    0.0313 C   0  0  0  0  0
    5.4936    0.8598    0.4908 C   0  0  0  0  0
    5.7660    2.2253    0.3343 C   0  0  0  0  0
    4.8388    3.0710   -0.2897 C   0  0  0  0  0
    3.6295    2.5262   -0.7423 C   0  0  0  0  0
    3.3668    1.1636   -0.5968 C   0  0  0  0  0
    5.1032    4.5532   -0.4457 C   0  0  0  0  0
    6.3546    4.9160   -1.1621 N   0  0  0  0  0
    6.5486    4.2580   -2.4861 C   0  0  0  0  0
    5.4149    4.3396   -3.4857 C   0  0  0  0  0
    4.7543    3.1695   -3.8964 C   0  0  0  0  0
    3.7148    3.2300   -4.8254 C   0  0  0  0  0
    3.3218    4.4498   -5.3674 C   0  0  0  0  0
    3.9807    5.6157   -4.9841 C   0  0  0  0  0
    5.0257    5.5590   -4.0582 C   0  0  0  0  0
    2.9136    1.7842   -5.3038 Cl  0  0  0  0  0
    6.7302    6.5770   -1.1273 S   0  0  0  0  0
    7.8867    6.8085   -1.9664 O   0  0  0  0  0
    5.5088    7.3276   -1.3250 O   0  0  0  0  0
    7.2555    6.8515    0.5534 C   0  0  0  0  0
    6.3310    7.2854    1.5093 C   0  0  0  0  0
    6.7648    7.5835    2.8026 C   0  0  0  0  0
    8.1246    7.4875    3.1295 C   0  0  0  0  0
    9.0482    7.0717    2.1609 C   0  0  0  0  0
    8.6144    6.7530    0.8710 C   0  0  0  0  0
    8.5409    7.8528    4.5039 C   0  0  0  0  0
    7.7959    8.0265    5.4500 O   0  0  0  0  0
    9.8692    8.0263    4.6136 O   0  0  0  0  0
    4.0590   -2.7370    1.1468 H   0  0  0  0  0
    4.5159   -1.3076    2.0823 H   0  0  0  0  0
    5.6113   -1.9647    0.8047 H   0  0  0  0  0
    6.2452    0.2363    0.9636 H   0  0  0  0  0
    6.7108    2.6250    0.6976 H   0  0  0  0  0
    2.8841    3.1547   -1.2262 H   0  0  0  0  0
    2.4305    0.7529   -0.9676 H   0  0  0  0  0
    5.1372    4.9540    0.5727 H   0  0  0  0  0
    4.2497    5.0294   -0.9428 H   0  0  0  0  0
    6.7877    3.2041   -2.2909 H   0  0  0  0  0
    7.4596    4.6300   -2.9703 H   0  0  0  0  0
    5.0468    2.2038   -3.4878 H   0  0  0  0  0
    2.5126    4.4988   -6.0908 H   0  0  0  0  0
    3.6869    6.5727   -5.4088 H   0  0  0  0  0
    5.5345    6.4850   -3.7993 H   0  0  0  0  0
    5.2800    7.4064    1.2554 H   0  0  0  0  0
    6.0440    7.9156    3.5487 H   0  0  0  0  0
   10.1077    7.0061    2.3978 H   0  0  0  0  0
    9.3418    6.4545    0.1180 H   0  0  0  0  0
    9.9946    8.3110    5.5434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  3  8  1  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279662

>  <PubChem CID>
25205355

>  <Formula>
C22H20ClNO5S

>  <Molecular Weight>
445.914000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H20ClNO5S/c1-29-20-9-5-16(6-10-20)14-24(15-17-3-2-4-19(23)13-17)30(27,28)21-11-7-18(8-12-21)22(25)26/h2-13H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
KKUCMJRBXRBDLZ-UHFFFAOYSA-N

