
 MLS000624518

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.7163    1.6046   -0.2065 C   0  0  0  0  0
    4.1631    1.2211   -0.2736 C   0  0  0  0  0
    5.0961    2.2520   -0.5474 C   0  0  0  0  0
    6.4723    2.0048   -0.6892 C   0  0  0  0  0
    6.9652    0.7147   -0.5665 C   0  0  0  0  0
    6.0454   -0.2830   -0.2931 C   0  0  0  0  0
    4.6650   -0.0737   -0.1372 C   0  0  0  0  0
    4.0304   -1.3119    0.1381 N   0  0  0  0  0
    4.9580   -2.3468    0.2015 C   0  0  0  0  0
    4.7784   -3.5157    0.4696 O   0  0  0  0  0
    6.3197   -1.7072   -0.1161 C   0  0  0  0  0
    7.3893   -2.2651   -0.2060 O   0  0  0  0  0
    2.6481   -1.5403    0.4980 C   0  0  0  0  0
    2.4105   -1.5557    2.0146 C   0  0  0  0  0
    2.7133   -0.2640    2.5402 O   0  0  0  0  0
    2.4016   -0.0081    3.8433 C   0  0  0  0  0
    1.8008   -0.8931    4.7371 C   0  0  0  0  0
    1.5219   -0.4830    6.0447 C   0  0  0  0  0
    1.8483    0.8066    6.4638 C   0  0  0  0  0
    2.4563    1.6899    5.5765 C   0  0  0  0  0
    2.7302    1.2816    4.2712 C   0  0  0  0  0
    2.5845    2.6894   -0.2764 H   0  0  0  0  0
    2.2641    1.3092    0.7410 H   0  0  0  0  0
    2.1677    1.1603   -1.0422 H   0  0  0  0  0
    4.7489    3.2794   -0.6621 H   0  0  0  0  0
    7.1500    2.8296   -0.9018 H   0  0  0  0  0
    8.0210    0.4920   -0.6764 H   0  0  0  0  0
    2.3663   -2.5252    0.1058 H   0  0  0  0  0
    2.0030   -0.8172    0.0002 H   0  0  0  0  0
    3.0476   -2.3067    2.4966 H   0  0  0  0  0
    1.3557   -1.7999    2.1862 H   0  0  0  0  0
    1.5365   -1.9055    4.4520 H   0  0  0  0  0
    1.0491   -1.1729    6.7395 H   0  0  0  0  0
    1.6318    1.1208    7.4819 H   0  0  0  0  0
    2.7181    2.6949    5.8975 H   0  0  0  0  0
    3.2053    1.9733    3.5797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
MLS000624518

>  <PubChem CID>
2145491

>  <Formula>
C17H15NO3

>  <Molecular Weight>
281.311000

>  <IUPAC Name>
7-methyl-1-(2-phenoxyethyl)indole-2,3-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC2=C1N(C(=O)C2=O)CCOC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=CC2=C1N(C(=O)C2=O)CCOC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H15NO3/c1-12-6-5-9-14-15(12)18(17(20)16(14)19)10-11-21-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3

>  <InChI Key>
APZMVIUFGITNIS-UHFFFAOYSA-N

