
 MLS000092301

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    4.4169   -3.2097   -0.0709 C   0  0  0  0  0
    3.0421   -3.1157   -0.2461 C   0  0  0  0  0
    2.4398   -1.8571   -0.2392 C   0  0  0  0  0
    5.1967   -4.8052   -0.0285 S   0  0  0  0  0
    6.3920   -4.7064    0.7789 O   0  0  0  0  0
    4.1692   -5.7792    0.2743 O   0  0  0  0  0
    5.6086   -5.0582   -1.6519 N   0  0  0  0  0
    6.8555   -4.5411   -2.1013 C   0  0  0  0  0
    6.9231   -3.2467   -2.6133 C   0  0  0  0  0
    8.1604   -2.7091   -2.9624 C   0  0  0  0  0
    9.3223   -3.4777   -2.8358 C   0  0  0  0  0
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   10.5666   -3.0211   -3.1841 O   0  0  0  0  0
   10.4857   -1.8402   -3.9904 C   0  0  0  0  0
    9.4822   -0.8589   -3.4069 C   0  0  0  0  0
    8.1618   -1.4160   -3.4202 O   0  0  0  0  0
    5.3811    0.3844    0.2810 N   0  0  0  0  0
    4.8165    1.6584    0.2751 C   0  0  0  0  0
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    1.3622   -1.8257   -0.3768 H   0  0  0  0  0
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  1 29  1  0  0  0
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M  END

>  <Chemical Name>
MLS000092301

>  <PubChem CID>
3239422

>  <Formula>
C18H17N3O6S

>  <Molecular Weight>
403.409000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCCO4)N(C(=O)C1=O)C

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCCO4)N(C(=O)C1=O)C

>  <InChI Std. ID>
InChI=1S/C18H17N3O6S/c1-20-13-5-4-12(10-14(13)21(2)18(23)17(20)22)28(24,25)19-11-3-6-15-16(9-11)27-8-7-26-15/h3-6,9-10,19H,7-8H2,1-2H3

>  <InChI Key>
AJLFQFYMLRXVHV-UHFFFAOYSA-N

