53426303
  -OEChem-05102412562D

 27 28  0     0  0  0  0  0  0999 V2000
    5.4641   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  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 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
53426303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAwwILQQACJAiVSUwCCAAAgAgAoiAEAZIoIIDKAkZGEIABglCCIyAcYi8COiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-nitrophenyl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-nitrophenyl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-nitrophenyl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
4-(4-nitrophenyl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-nitrophenyl)piperidine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-nitrophenyl)piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O4/c14-10-5-8(6-11(15)12-10)7-1-3-9(4-2-7)13(16)17/h1-4,8H,5-6H2,(H,12,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CLNUBVHQUXBQSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
234.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
234.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$