
 MLS000924981

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.4923    5.9749   -8.3184 C   0  0  0  0  0
    2.8084    5.3638   -7.8646 C   0  0  0  0  0
    3.0517    5.5677   -6.3903 C   0  0  0  0  0
    3.6710    6.7387   -5.9306 C   0  0  0  0  0
    3.9096    6.9243   -4.5688 C   0  0  0  0  0
    3.5349    5.9271   -3.6616 C   0  0  0  0  0
    2.8908    4.7696   -4.0993 C   0  0  0  0  0
    2.6487    4.5945   -5.4632 C   0  0  0  0  0
    3.8766    6.1639   -1.9296 S   0  0  0  0  0
    3.2849    7.4536   -1.6023 O   0  0  0  0  0
    3.4258    4.9839   -1.2104 O   0  0  0  0  0
    5.5914    6.2724   -1.8580 C   0  0  0  0  0
    6.1736    7.3534   -1.3223 C   0  0  0  0  0
    7.5379    7.5818   -1.2401 N   0  0  0  0  0
    8.4324    6.6115   -1.7494 C   0  0  0  0  0
    9.8300    6.7636   -1.7258 C   0  0  0  0  0
   10.6971    5.7800   -2.2383 C   0  0  0  0  0
   10.1644    4.6281   -2.8309 C   0  0  0  0  0
    8.7791    4.4489   -2.8446 C   0  0  0  0  0
    7.9248    5.4272   -2.3196 C   0  0  0  0  0
    6.4550    5.2120   -2.3975 C   0  0  0  0  0
    5.9989    4.1986   -2.9142 O   0  0  0  0  0
   10.8496    3.5780   -3.3810 O   0  0  0  0  0
   12.1279    3.8533   -3.9391 C   0  0  0  0  0
   12.0569    5.9517   -2.2164 O   0  0  0  0  0
   12.5835    6.5009   -1.0114 C   0  0  0  0  0
    8.0784    8.8105   -0.6537 C   0  0  0  0  0
    1.3505    5.8105   -9.3914 H   0  0  0  0  0
    1.4703    7.0545   -8.1355 H   0  0  0  0  0
    0.6437    5.5266   -7.7910 H   0  0  0  0  0
    3.6367    5.8020   -8.4350 H   0  0  0  0  0
    2.8174    4.2916   -8.0958 H   0  0  0  0  0
    3.9729    7.5107   -6.6356 H   0  0  0  0  0
    4.3828    7.8419   -4.2290 H   0  0  0  0  0
    2.5886    3.9976   -3.3950 H   0  0  0  0  0
    2.1530    3.6867   -5.8003 H   0  0  0  0  0
    5.5726    8.1618   -0.9081 H   0  0  0  0  0
   10.2637    7.6710   -1.3221 H   0  0  0  0  0
    8.3647    3.5428   -3.2843 H   0  0  0  0  0
   12.3733    3.0327   -4.6207 H   0  0  0  0  0
   12.8953    3.8657   -3.1597 H   0  0  0  0  0
   12.1310    4.7776   -4.5268 H   0  0  0  0  0
   13.6573    6.2909   -0.9924 H   0  0  0  0  0
   12.1344    6.0409   -0.1245 H   0  0  0  0  0
   12.4603    7.5881   -0.9940 H   0  0  0  0  0
    7.2799    9.4721   -0.2979 H   0  0  0  0  0
    8.6528    9.3768   -1.3953 H   0  0  0  0  0
    8.7138    8.5853    0.2100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  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  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
MLS000924981

>  <PubChem CID>
16009725

>  <Formula>
C20H21NO5S

>  <Molecular Weight>
387.450000

>  <IUPAC Name>
3-(4-ethylphenyl)sulfonyl-6,7-dimethoxy-1-methylquinolin-4-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=CC(=C(C=C3C2=O)OC)OC)C

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=CC(=C(C=C3C2=O)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C20H21NO5S/c1-5-13-6-8-14(9-7-13)27(23,24)19-12-21(2)16-11-18(26-4)17(25-3)10-15(16)20(19)22/h6-12H,5H2,1-4H3

>  <InChI Key>
ABCFBWYGBWLYDP-UHFFFAOYSA-N

