
 MLS000699844

 38 40  0  0  0  0  0  0  0  0999 V2000
   14.9381    0.7535   -2.5083 C   0  0  0  0  0
   13.7431    0.1354   -1.8443 C   0  0  0  0  0
   13.8532   -1.0989   -1.2002 C   0  0  0  0  0
   12.7165   -1.6733   -0.6110 C   0  0  0  0  0
   11.4613   -1.0512   -0.6375 C   0  0  0  0  0
   11.3628    0.1745   -1.3005 C   0  0  0  0  0
   12.4892    0.7560   -1.9030 C   0  0  0  0  0
   10.4283   -1.6741    0.0038 O   0  0  0  0  0
    9.1390   -1.0577   -0.0297 C   0  0  0  0  0
    8.1589   -1.9719    0.7060 C   0  0  0  0  0
    6.8204   -1.4178    0.7690 N   0  0  0  0  0
    6.3715   -0.6130    1.7797 C   0  0  0  0  0
    6.9690   -0.2030    2.7554 O   0  0  0  0  0
    4.9851   -0.2775    1.4580 C   0  0  0  0  0
    4.0568    0.4669    2.1592 C   0  0  0  0  0
    2.7892    0.6110    1.5853 C   0  0  0  0  0
    2.4867    0.0200    0.3404 C   0  0  0  0  0
    3.4462   -0.7255   -0.3523 C   0  0  0  0  0
    4.6880   -0.8578    0.2377 C   0  0  0  0  0
    5.8850   -1.5630   -0.2183 C   0  0  0  0  0
    5.9846   -2.1255   -1.2909 O   0  0  0  0  0
   12.8783   -2.9588    0.0420 N   0  0  0  0  0
   12.2214   -3.9134   -0.3967 O   0  0  0  0  0
   13.7153   -3.0218    0.9544 O   0  0  0  0  0
   15.8368    0.6047   -1.9005 H   0  0  0  0  0
   14.8056    1.8332   -2.6340 H   0  0  0  0  0
   15.0943    0.3028   -3.4932 H   0  0  0  0  0
   14.8128   -1.6111   -1.1556 H   0  0  0  0  0
   10.4237    0.7150   -1.3697 H   0  0  0  0  0
   12.3768    1.7099   -2.4168 H   0  0  0  0  0
    8.8062   -0.9258   -1.0665 H   0  0  0  0  0
    9.1776   -0.0821    0.4700 H   0  0  0  0  0
    8.5188   -2.1528    1.7258 H   0  0  0  0  0
    8.1170   -2.9444    0.2009 H   0  0  0  0  0
    4.3025    0.9160    3.1161 H   0  0  0  0  0
    2.0238    1.1852    2.1055 H   0  0  0  0  0
    1.4919    0.1459   -0.0841 H   0  0  0  0  0
    3.2267   -1.1858   -1.3102 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
MLS000699844

>  <PubChem CID>
824082

>  <Formula>
C17H14N2O5

>  <Molecular Weight>
326.308000

>  <IUPAC Name>
2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OCCN2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OCCN2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H14N2O5/c1-11-6-7-15(14(10-11)19(22)23)24-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3

>  <InChI Key>
AIWKKFFJZDQGND-UHFFFAOYSA-N

