
 MLS000569070

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6934   -4.9852   -2.9255 C   0  0  0  0  0
   10.6424   -4.3249   -2.1421 C   0  0  0  0  0
   10.2334   -3.3863   -1.1971 C   0  0  0  0  0
    8.8738   -3.1225   -1.0516 C   0  0  0  0  0
    7.9152   -3.7686   -1.8231 C   0  0  0  0  0
    8.3310   -4.7074   -2.7683 C   0  0  0  0  0
    6.5157   -3.4307   -1.6252 C   0  0  0  0  0
    6.1508   -2.5337   -0.6932 C   0  0  0  0  0
    7.1565   -1.8867    0.1803 C   0  0  0  0  0
    6.8634   -1.1488    1.1147 O   0  0  0  0  0
    8.4950   -2.1798   -0.0805 O   0  0  0  0  0
    4.7019   -2.2484   -0.5965 C   0  0  0  0  0
    3.8283   -2.9952   -1.0228 O   0  0  0  0  0
    4.4715   -1.0456   -0.0204 O   0  0  0  0  0
    3.1036   -0.6346   -0.0074 C   0  0  0  0  0
    2.6861   -0.0629   -1.3591 C   0  0  0  0  0
    3.4729    0.0683   -2.2966 O   0  0  0  0  0
    1.2844    0.4183   -1.5272 C   0  0  0  0  0
    0.2210   -0.0865   -0.7718 C   0  0  0  0  0
   -1.0740    0.4137   -0.9896 C   0  0  0  0  0
   -1.3107    1.4123   -1.9436 C   0  0  0  0  0
   -0.2466    1.9078   -2.6945 C   0  0  0  0  0
    1.0419    1.4089   -2.4917 C   0  0  0  0  0
   -2.1983   -0.1222   -0.2089 N   0  0  0  0  0
   -3.3278    0.3331   -0.4362 O   0  0  0  0  0
   -1.9453   -0.9945    0.6332 O   0  0  0  0  0
   10.0157   -5.7175   -3.6627 H   0  0  0  0  0
   11.7004   -4.5436   -2.2682 H   0  0  0  0  0
   10.9633   -2.8693   -0.5814 H   0  0  0  0  0
    7.6086   -5.2309   -3.3903 H   0  0  0  0  0
    5.7844   -3.9161   -2.2670 H   0  0  0  0  0
    3.0166    0.1605    0.7398 H   0  0  0  0  0
    2.4624   -1.4678    0.2950 H   0  0  0  0  0
    0.3781   -0.8737   -0.0400 H   0  0  0  0  0
   -2.3109    1.8066   -2.1165 H   0  0  0  0  0
   -0.4175    2.6802   -3.4422 H   0  0  0  0  0
    1.8639    1.8022   -3.0904 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
MLS000569070

>  <PubChem CID>
1099676

>  <Formula>
C18H11NO7

>  <Molecular Weight>
353.286000

>  <IUPAC Name>
[2-(3-nitrophenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H11NO7/c20-15(11-5-3-6-13(8-11)19(23)24)10-25-17(21)14-9-12-4-1-2-7-16(12)26-18(14)22/h1-9H,10H2

>  <InChI Key>
DHNJJMVWVXFVMJ-UHFFFAOYSA-N

