
 MLS001219249

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.5841   -0.0946    0.4901 C   0  0  0  0  0
    1.8976    0.4469   -0.0596 C   0  0  0  0  0
    2.1927   -0.1889   -1.4154 C   0  0  0  0  0
    1.9102    0.2933   -2.5060 O   0  0  0  0  0
    2.8241   -1.3875   -1.2382 O   0  0  0  0  0
    3.0442   -2.1182   -2.4462 C   0  0  0  0  0
    1.7534   -2.7739   -2.9206 C   0  0  0  0  0
    0.8158   -3.0059   -2.1580 O   0  0  0  0  0
    1.6193   -3.1254   -4.3610 C   0  0  0  0  0
    0.3280   -3.2661   -4.8875 C   0  0  0  0  0
    0.1649   -3.5672   -6.2445 C   0  0  0  0  0
    1.2799   -3.7409   -7.0756 C   0  0  0  0  0
    2.5634   -3.6167   -6.5416 C   0  0  0  0  0
    2.7354   -3.3109   -5.1884 C   0  0  0  0  0
   -1.1864   -3.6941   -6.8054 N   0  0  0  0  0
   -1.2841   -3.9409   -8.0159 O   0  0  0  0  0
   -2.1467   -3.5476   -6.0379 O   0  0  0  0  0
    1.9759    1.9026   -0.1958 N   0  0  0  0  0
    0.9337    2.7560   -0.4302 C   0  0  0  0  0
   -0.2534    2.4784   -0.5022 O   0  0  0  0  0
    1.4605    4.1621   -0.5325 C   0  0  0  0  0
    1.1047    5.0392    0.6882 C   0  0  0  0  0
    2.0985    4.5504    1.7511 C   0  0  0  0  0
    3.3249    4.8124    0.8657 C   0  0  0  0  0
    2.9938    4.0063   -0.4063 C   0  0  0  0  0
    3.1942    2.5288   -0.2290 C   0  0  0  0  0
    4.2841    1.9906   -0.1187 O   0  0  0  0  0
    3.0491    6.2667    0.5496 C   0  0  0  0  0
    1.7167    6.4036    0.4440 C   0  0  0  0  0
    0.3020    0.4178    1.4154 H   0  0  0  0  0
    0.6740   -1.1646    0.7078 H   0  0  0  0  0
   -0.2352    0.0087   -0.2294 H   0  0  0  0  0
    2.7079    0.1581    0.6224 H   0  0  0  0  0
    3.7663   -2.9099   -2.2221 H   0  0  0  0  0
    3.4747   -1.4632   -3.2109 H   0  0  0  0  0
   -0.5361   -3.1259   -4.2381 H   0  0  0  0  0
    1.1656   -3.9727   -8.1332 H   0  0  0  0  0
    3.4319   -3.7569   -7.1826 H   0  0  0  0  0
    3.7494   -3.2324   -4.8041 H   0  0  0  0  0
    1.1648    4.6027   -1.4906 H   0  0  0  0  0
    0.0624    5.0430    1.0094 H   0  0  0  0  0
    2.0880    5.1537    2.6689 H   0  0  0  0  0
    1.9680    3.5014    2.0339 H   0  0  0  0  0
    4.2831    4.6088    1.3452 H   0  0  0  0  0
    3.5217    4.3518   -1.3018 H   0  0  0  0  0
    3.7937    7.0348    0.3997 H   0  0  0  0  0
    1.1761    7.3043    0.1928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 40  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
MLS001219249

>  <PubChem CID>
3118023

>  <Formula>
C20H18N2O7

>  <Molecular Weight>
398.371000

>  <IUPAC Name>


>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(=O)OCC(=O)C1=CC(=CC=C1)[N+](=O)[O-])N2C(=O)C3C4CC(C3C2=O)C=C4

>  <Isomeric SMILES>
CC(C(=O)OCC(=O)C1=CC(=CC=C1)[N+](=O)[O-])N2C(=O)C3C4CC(C3C2=O)C=C4

>  <InChI Std. ID>
InChI=1S/C20H18N2O7/c1-10(21-18(24)16-12-5-6-13(7-12)17(16)19(21)25)20(26)29-9-15(23)11-3-2-4-14(8-11)22(27)28/h2-6,8,10,12-13,16-17H,7,9H2,1H3

>  <InChI Key>
BTWSFRYVPCVJKN-UHFFFAOYSA-N

