54705922
  -OEChem-04252412212D

 29 32  0     0  0  0  0  0  0999 V2000
    4.4638   -2.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.5100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.5159    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -2.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  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  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54705922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB/AAAHgAECAAADAyBngAwwPMcUgCpAyVyVwCCgCAhIiAomCCwbNgIZuLAkZGUcAhmxAHI2QeQwPAOgAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-nitro-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8N2O4/c18-14-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19)13(14)17(20)21/h1-7,18H

> <PUBCHEM_IUPAC_INCHIKEY>
GJAHWDJRLLCZFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
280.04840674

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.04840674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  18  8
11  13  8
11  16  8
12  15  8
13  15  8
14  19  8
16  19  8
17  20  8
18  21  8
20  21  8
5  12  8
5  7  8
5  9  8
7  11  8
7  8  8
8  10  8
8  14  8
9  10  8
9  17  8

$$$$