
 SCHEMBL1278600

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.9596    6.1089    4.0200 C   0  0  0  0  0
    6.3978    5.6790    2.7846 O   0  0  0  0  0
    6.2734    4.3265    2.6238 C   0  0  0  0  0
    6.1943    3.3911    3.6543 C   0  0  0  0  0
    6.0826    2.0305    3.3553 C   0  0  0  0  0
    6.0592    1.5998    2.0275 C   0  0  0  0  0
    6.1477    2.5279    0.9828 C   0  0  0  0  0
    6.2220    3.8939    1.2960 C   0  0  0  0  0
    6.1547    2.0795   -0.4566 C   0  0  0  0  0
    7.2882    1.1829   -0.8609 N   0  0  0  0  0
    7.0039    0.5477   -2.1880 C   0  0  0  0  0
    5.8535   -0.4367   -2.1654 C   0  0  0  0  0
    4.7760   -0.2934   -3.0520 C   0  0  0  0  0
    3.7302   -1.2177   -3.0493 C   0  0  0  0  0
    3.7535   -2.2954   -2.1662 C   0  0  0  0  0
    4.8214   -2.4507   -1.2840 C   0  0  0  0  0
    5.8677   -1.5271   -1.2836 C   0  0  0  0  0
    8.8400    1.9291   -0.8744 S   0  0  0  0  0
    9.7834    1.0032   -1.4672 O   0  0  0  0  0
    8.6761    3.2633   -1.4136 O   0  0  0  0  0
    9.2968    2.0451    0.8355 C   0  0  0  0  0
    9.4164    0.8674    1.5824 C   0  0  0  0  0
    9.7140    0.9430    2.9448 C   0  0  0  0  0
    9.8968    2.1929    3.5525 C   0  0  0  0  0
    9.8279    3.3625    2.7827 C   0  0  0  0  0
    9.5389    3.2909    1.4185 C   0  0  0  0  0
   10.1181    2.3282    5.0110 C   0  0  0  0  0
   10.0397    3.3608    5.6507 O   0  0  0  0  0
   10.4365    1.1613    5.5981 O   0  0  0  0  0
    7.1960    7.1732    3.9245 H   0  0  0  0  0
    7.8930    5.5810    4.2426 H   0  0  0  0  0
    6.2398    5.9980    4.8366 H   0  0  0  0  0
    6.2143    3.6915    4.6968 H   0  0  0  0  0
    6.0268    1.3034    4.1616 H   0  0  0  0  0
    5.9910    0.5360    1.8088 H   0  0  0  0  0
    6.2821    4.6360    0.5016 H   0  0  0  0  0
    6.1144    2.9420   -1.1339 H   0  0  0  0  0
    5.2016    1.5572   -0.6056 H   0  0  0  0  0
    7.8724   -0.0219   -2.5374 H   0  0  0  0  0
    6.8158    1.3358   -2.9284 H   0  0  0  0  0
    4.7438    0.5364   -3.7549 H   0  0  0  0  0
    2.8995   -1.1005   -3.7407 H   0  0  0  0  0
    2.9411   -3.0176   -2.1692 H   0  0  0  0  0
    4.8417   -3.2952   -0.6001 H   0  0  0  0  0
    6.7002   -1.6608   -0.5960 H   0  0  0  0  0
    9.2519   -0.1004    1.1139 H   0  0  0  0  0
    9.7728    0.0278    3.5289 H   0  0  0  0  0
    9.9714    4.3353    3.2488 H   0  0  0  0  0
    9.4617    4.2062    0.8359 H   0  0  0  0  0
   10.5765    1.4000    6.5383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1278600

>  <PubChem CID>
57422367

>  <Formula>
C22H21NO5S

>  <Molecular Weight>
411.472000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H21NO5S/c1-28-20-9-5-8-18(14-20)16-23(15-17-6-3-2-4-7-17)29(26,27)21-12-10-19(11-13-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
QRPRYIWQANRRFW-UHFFFAOYSA-N

