2145
  -OEChem-04242418282D

 33 34  0     1  0  0  0  0  0999 V2000
    5.2320   -0.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6340   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  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 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgiBmAAywILAAACIAiVSUACCAAAgAgAIiAEAZIgIIDKAlZGEIABglCCIyAcYi8CPiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ROBVIMPUHSLWNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
232.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.28

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

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

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
5  7  3
8  13  8
8  14  8

$$$$