6476
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    4.5388   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    2.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6476

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
294

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADgCBmAQyAIMAAACIAiFSEAACAAAgAAAIiAEIAIgIIDKAlRGEIAAghiCIiAcdiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

>  <PUBCHEM_IUPAC_NAME>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dimethyl-3-phenyl-pyrrolidine-2,5-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AJXPJJZHWIXJCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
203.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
203.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
37.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
10  13  8
11  14  8
13  15  8
14  15  8
4  8  3
7  10  8
7  11  8

$$$$
