54694101
  -OEChem-04262411382D

 28 30  0     0  0  0  0  0  0999 V2000
    2.5369    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0346    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060   -1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -2.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -1.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -2.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -2.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54694101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACxAAAAHgAECAAADAzBmAQwwIMQQgCJAiVSUwCCAAAhIAAoiACITMgIZiLAkZGUcAhmxgHI2QeQwOAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-nitro-4-oxidanyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-nitro-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O4/c15-11-8-5-1-3-7-4-2-6-13(9(7)8)12(16)10(11)14(17)18/h1,3,5,15H,2,4,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
QLMBHOQBBXZBQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
246.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  8
12  15  8
12  17  8
13  16  8
14  18  8
15  16  8
17  18  8
5  13  8
5  7  8
7  11  8
7  12  8

$$$$