
 MLS001116995

 42 44  0  0  0  0  0  0  0  0999 V2000
    5.5862    5.6739   -3.2937 C   0  0  0  0  0
    6.0095    4.6562   -2.2759 C   0  0  0  0  0
    7.2317    4.7833   -1.6054 C   0  0  0  0  0
    7.6342    3.8196   -0.6766 C   0  0  0  0  0
    6.8228    2.7121   -0.4198 C   0  0  0  0  0
    5.6206    2.5634   -1.1116 C   0  0  0  0  0
    5.2129    3.5316   -2.0315 C   0  0  0  0  0
    7.2157    1.6791    0.4976 N   0  0  0  0  0
    7.6317    2.1079    1.8421 C   0  0  0  0  0
    7.9968    0.3082   -0.1636 S   0  0  0  0  0
    8.1474   -0.6716    0.8940 O   0  0  0  0  0
    7.3395   -0.0701   -1.3980 O   0  0  0  0  0
    9.6311    0.9189   -0.6042 C   0  0  0  0  0
    9.7596    1.4848   -1.8863 C   0  0  0  0  0
   10.9833    1.9869   -2.3207 C   0  0  0  0  0
   12.0927    1.9138   -1.4841 C   0  0  0  0  0
   11.9856    1.3255   -0.2224 C   0  0  0  0  0
   10.7579    0.8081    0.2374 C   0  0  0  0  0
   10.7452    0.1489    1.5885 C   0  0  0  0  0
   13.3157    2.4429   -1.8898 N   0  0  0  0  0
   13.4872    2.9874   -3.1307 C   0  0  0  0  0
   14.5625    3.4756   -3.4697 O   0  0  0  0  0
   12.2810    2.8884   -4.0639 C   0  0  0  0  0
   10.9949    2.5710   -3.5547 O   0  0  0  0  0
    6.0488    6.6461   -3.0938 H   0  0  0  0  0
    4.5010    5.8192   -3.2672 H   0  0  0  0  0
    5.8775    5.3450   -4.2959 H   0  0  0  0  0
    7.8810    5.6329   -1.8056 H   0  0  0  0  0
    8.5897    3.9422   -0.1764 H   0  0  0  0  0
    4.9954    1.6909   -0.9374 H   0  0  0  0  0
    4.2712    3.3977   -2.5594 H   0  0  0  0  0
    6.9074    2.8230    2.2476 H   0  0  0  0  0
    8.6162    2.5825    1.8275 H   0  0  0  0  0
    7.6476    1.2599    2.5324 H   0  0  0  0  0
    8.8991    1.5492   -2.5516 H   0  0  0  0  0
   12.8679    1.2601    0.4119 H   0  0  0  0  0
   10.5453   -0.9218    1.4921 H   0  0  0  0  0
   10.0124    0.6175    2.2484 H   0  0  0  0  0
   11.7160    0.2430    2.0880 H   0  0  0  0  0
   14.1186    2.4487   -1.2749 H   0  0  0  0  0
   12.5275    2.1434   -4.8294 H   0  0  0  0  0
   12.1892    3.8584   -4.5652 H   0  0  0  0  0
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  1 25  1  0  0  0
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  8 10  1  0  0  0
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  9 33  1  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
MLS001116995

>  <PubChem CID>
22548415

>  <Formula>
C17H18N2O4S

>  <Molecular Weight>
346.401000

>  <IUPAC Name>
N,6-dimethyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC3=C(C=C2C)NC(=O)CO3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC3=C(C=C2C)NC(=O)CO3

>  <InChI Std. ID>
InChI=1S/C17H18N2O4S/c1-11-4-6-13(7-5-11)19(3)24(21,22)16-9-15-14(8-12(16)2)18-17(20)10-23-15/h4-9H,10H2,1-3H3,(H,18,20)

>  <InChI Key>
AAFCIQNXBXIJOS-UHFFFAOYSA-N

