64159676
  -OEChem-05092417182D

 30 31  0     1  0  0  0  0  0999 V2000
    2.8660   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    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 13  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 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64159676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAwwILQQACJAiVSUwCCAAAgAgAoiAEAZIoIIDKAkZGEIABglCCIyAcYi8COCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-nitrophenyl)methyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-nitrophenyl)methyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-nitrophenyl)methyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-[(4-nitrophenyl)methyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-nitrophenyl)methyl]piperidine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-nitrobenzyl)piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O4/c15-11-6-3-9(12(16)13-11)7-8-1-4-10(5-2-8)14(17)18/h1-2,4-5,9H,3,6-7H2,(H,13,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ACFOZSWEUQXESW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
248.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
248.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC(=O)C1CC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC(=O)C1CC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
7  9  3

$$$$