
 MLS000681499

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.2223   -0.1769    4.9442 C   0  0  0  0  0
    0.5923    0.6186    3.8393 C   0  0  0  0  0
   -0.2418    0.7276    2.7217 C   0  0  0  0  0
   -1.4309    0.0258    2.7520 C   0  0  0  0  0
   -1.7931   -0.7574    3.8343 C   0  0  0  0  0
   -0.9874   -0.8793    4.9500 C   0  0  0  0  0
   -3.0965   -1.3492    3.5359 C   0  0  0  0  0
   -3.7130   -2.0781    4.2888 O   0  0  0  0  0
   -3.4521   -0.8954    2.2974 N   0  0  0  0  0
   -2.5065   -0.0609    1.7653 C   0  0  0  0  0
   -2.5211    0.5350    0.7051 O   0  0  0  0  0
   -4.6421   -1.3102    1.5940 C   0  0  0  0  0
   -4.3386   -2.5431    0.7390 C   0  0  0  0  0
   -3.2192   -3.0356    0.6258 O   0  0  0  0  0
   -5.4402   -3.0415    0.0752 N   0  0  0  0  0
   -5.3504   -4.2213   -0.7749 C   0  0  0  0  0
   -6.6146   -5.0622   -0.6717 C   0  0  0  0  0
   -7.5326   -4.8499    0.1122 O   0  0  0  0  0
   -6.5630   -6.0927   -1.5569 O   0  0  0  0  0
   -7.4303   -7.2020   -1.2809 C   0  0  0  0  0
   -6.5838   -8.3080   -0.6624 C   0  0  0  0  0
   -5.3755   -8.1750   -0.4667 O   0  0  0  0  0
   -7.2285   -9.5990   -0.2791 C   0  0  0  0  0
   -6.4012  -10.6298    0.1923 C   0  0  0  0  0
   -6.9719  -11.8392    0.6000 C   0  0  0  0  0
   -8.3539  -12.0440    0.5409 C   0  0  0  0  0
   -9.1713  -11.0230    0.0562 C   0  0  0  0  0
   -8.6136   -9.8052   -0.3538 C   0  0  0  0  0
   -6.1100  -12.9059    1.0998 N   0  0  0  0  0
   -6.5608  -13.6241    2.0018 O   0  0  0  0  0
   -4.9934  -13.0263    0.5793 O   0  0  0  0  0
    0.8897   -0.2458    5.8016 H   0  0  0  0  0
    1.5410    1.1525    3.8576 H   0  0  0  0  0
    0.0303    1.3341    1.8641 H   0  0  0  0  0
   -1.2838   -1.4965    5.7918 H   0  0  0  0  0
   -4.9781   -0.5035    0.9350 H   0  0  0  0  0
   -5.4256   -1.5613    2.3160 H   0  0  0  0  0
   -6.3660   -2.6807    0.2784 H   0  0  0  0  0
   -4.4955   -4.8359   -0.4786 H   0  0  0  0  0
   -5.2281   -3.8701   -1.8035 H   0  0  0  0  0
   -7.8358   -7.5467   -2.2362 H   0  0  0  0  0
   -8.2503   -6.9341   -0.6083 H   0  0  0  0  0
   -5.3226  -10.4834    0.2516 H   0  0  0  0  0
   -8.7964  -12.9844    0.8638 H   0  0  0  0  0
  -10.2484  -11.1733    0.0036 H   0  0  0  0  0
   -9.2893   -9.0339   -0.7146 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
MLS000681499

>  <PubChem CID>
2165745

>  <Formula>
C20H15N3O8

>  <Molecular Weight>
425.353000

>  <IUPAC Name>
[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NCC(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NCC(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H15N3O8/c24-16(12-4-3-5-13(8-12)23(29)30)11-31-18(26)9-21-17(25)10-22-19(27)14-6-1-2-7-15(14)20(22)28/h1-8H,9-11H2,(H,21,25)

>  <InChI Key>
AGJBCVULVQCCCS-UHFFFAOYSA-N

