
 MLS000531823

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    3.6438    1.8183    0.4170 C   0  0  0  0  0
    2.3944    1.7210    1.2667 C   0  0  0  0  0
    2.4243    1.0845    2.5170 C   0  0  0  0  0
    1.2676    0.9904    3.2925 C   0  0  0  0  0
    0.0722    1.5376    2.8311 C   0  0  0  0  0
    0.0290    2.1697    1.5896 C   0  0  0  0  0
    1.1816    2.2537    0.8063 C   0  0  0  0  0
    4.7744    1.0762   -1.9164 S   0  0  0  0  0
    4.7595   -0.0675   -2.8062 O   0  0  0  0  0
    4.4477    2.3987   -2.4009 O   0  0  0  0  0
    6.4046    1.1630   -1.1915 C   0  0  0  0  0
    6.9192    2.4002   -0.7907 C   0  0  0  0  0
    8.2216    2.4791   -0.2873 C   0  0  0  0  0
    9.0019    1.3240   -0.1936 C   0  0  0  0  0
    8.4961    0.0972   -0.6259 C   0  0  0  0  0
    7.1943    0.0110   -1.1280 C   0  0  0  0  0
   10.3620    1.4085    0.2547 N   0  0  0  0  0
   11.4676    1.8779   -0.9656 S   0  0  0  0  0
   11.6167    0.7463   -1.8575 O   0  0  0  0  0
   11.0650    3.1757   -1.4698 O   0  0  0  0  0
   12.9898    2.1101   -0.0340 C   0  0  0  0  0
   13.3508    0.8552    0.7195 C   0  0  0  0  0
   12.9855    0.7000    2.0654 C   0  0  0  0  0
   13.2939   -0.4752    2.7518 C   0  0  0  0  0
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   14.3625   -1.3531    0.7752 C   0  0  0  0  0
   14.0477   -0.1828    0.0836 C   0  0  0  0  0
    4.1964   -1.3574   -0.7446 H   0  0  0  0  0
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    1.2984    0.4901    4.2569 H   0  0  0  0  0
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    6.3294    3.3108   -0.8889 H   0  0  0  0  0
    8.6316    3.4420    0.0032 H   0  0  0  0  0
    9.1180   -0.7962   -0.6101 H   0  0  0  0  0
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   14.3455   -0.0928   -0.9606 H   0  0  0  0  0
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  1 30  1  0  0  0
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M  END

>  <Chemical Name>
MLS000531823

>  <PubChem CID>
1025603

>  <Formula>
C21H22N2O4S2

>  <Molecular Weight>
430.537000

>  <IUPAC Name>
N-benzyl-4-(benzylsulfonylamino)-N-methylbenzenesulfonamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H22N2O4S2/c1-23(16-18-8-4-2-5-9-18)29(26,27)21-14-12-20(13-15-21)22-28(24,25)17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3

>  <InChI Key>
AJHIOSCDEIVDRC-UHFFFAOYSA-N

