64159898
  -OEChem-05062415092D

 33 34  0     1  0  0  0  0  0999 V2000
    6.3301   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64159898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAwwILQQACJAiVSUwCCAAAgAgAoiAEAZIoIIDKAkZGEIABglCCIyAcYi8COCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(4-nitrophenyl)ethyl]piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O4/c16-12-8-5-10(13(17)14-12)4-1-9-2-6-11(7-3-9)15(18)19/h2-3,6-7,10H,1,4-5,8H2,(H,14,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FNWXLTWJLFSSJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
262.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC(=O)C1CCC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC(=O)C1CCC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
7  9  3

$$$$