29995
  -OEChem-04232402502D

 19 19  0     0  0  0  0  0  0999 V2000
    5.5202   -1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    1.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    2.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
228

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADACBgAACAALAAACIAgFQEACAAAAgAAAACAEAAEgAABAAgAAEAAAABCCIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-4-methyl-pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-4-methylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-4-methylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-ethyl-4-methylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-4-methyl-pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-4-methyl-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
CUBICSJJYOPOIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
139.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
139.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)NC1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)NC1=O)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$
