
 SCHEMBL1279183

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    7.2270   -1.5889   -2.1065 C   0  0  0  0  0
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    5.2586   -2.7453   -0.9805 C   0  0  0  0  0
    3.9668   -3.2731   -1.0165 C   0  0  0  0  0
    3.2348   -3.2459   -2.2013 C   0  0  0  0  0
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    5.0826   -2.1566   -3.3140 C   0  0  0  0  0
    9.2846   -1.1579   -0.4125 S   0  0  0  0  0
    9.4799   -0.7968    0.9739 O   0  0  0  0  0
    9.7540   -2.4355   -0.9058 O   0  0  0  0  0
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   10.2376   -0.0744   -2.7726 C   0  0  0  0  0
   10.8855    0.9081   -3.5279 C   0  0  0  0  0
   11.4223    2.0403   -2.9002 C   0  0  0  0  0
   11.3109    2.1873   -1.5113 C   0  0  0  0  0
   10.6619    1.2092   -0.7553 C   0  0  0  0  0
   12.1181    3.1092   -3.6606 C   0  0  0  0  0
   12.4765    4.1833   -3.2157 O   0  0  0  0  0
   12.3513    2.7648   -4.9391 O   0  0  0  0  0
    5.1092    2.1356    5.1895 H   0  0  0  0  0
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    4.2225   -0.1613    3.1926 H   0  0  0  0  0
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    8.3787    1.7867    1.3257 H   0  0  0  0  0
    7.8344    2.1347    3.6835 H   0  0  0  0  0
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    3.5362   -3.7117   -0.1199 H   0  0  0  0  0
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    3.2335   -2.6979   -4.2826 H   0  0  0  0  0
    5.5070   -1.7459   -4.2274 H   0  0  0  0  0
    9.8559   -0.9645   -3.2661 H   0  0  0  0  0
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   11.7441    3.0528   -1.0137 H   0  0  0  0  0
   10.6089    1.3213    0.3261 H   0  0  0  0  0
   12.8411    3.5320   -5.3040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279183

>  <PubChem CID>
57422363

>  <Formula>
C22H21NO4S

>  <Molecular Weight>
395.473000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO4S/c1-17-7-9-19(10-8-17)16-23(15-18-5-3-2-4-6-18)28(26,27)21-13-11-20(12-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
LVUBTERNDXVNEX-UHFFFAOYSA-N

