3487
  -OEChem-04242403192D

 31 32  0     1  0  0  0  0  0999 V2000
    5.2320    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAAyAILAAACIAiFSEAACAAAgAAAIiAEAAIgIIDKAlRGEIAAglCCIiAcYi8CPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-3-phenyl-piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-3-phenylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-3-phenylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-ethyl-3-phenylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-3-phenyl-piperidine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-3-phenyl-piperidine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JMBQKKAJIKAWKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
217.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
217.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  16  8
4  6  3
7  12  8
7  13  8

$$$$