4096595
  -OEChem-05191304452D

 29 32  0     1  0  0  0  0  0999 V2000
    2.6412   -0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341   -2.7496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -2.0344    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.5649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7161    0.3011    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9482    0.4351    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2070    1.4010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7801   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    3.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    1.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9501   -1.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    0.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4096595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAAwYIEAAAAAAEjBAAAAHgAEAAAADQiBmAAwyIAQRACJAiTSSwCCAAAgAgAoiAEAZIoIIDKAkZGCIABkgAAIyAeb2fGegAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9NO5/c16-13-11-7-4-5-8(12(11)14(17)20-13)10-6(7)2-1-3-9(10)15(18)19/h1-5,7-8,11-12H

> <PUBCHEM_IUPAC_INCHIKEY>
GJFSSZJTVUJQDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
271.048072

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
271.22496

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C3C=CC2C4C3C(=O)OC4=O)C(=C1)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C3C=CC2C4C3C(=O)OC4=O)C(=C1)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.048072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  3
11  12  8
11  17  8
12  18  8
17  19  8
18  20  8
19  20  8
7  21  3
8  22  3
9  23  3

$$$$