4362
  -OEChem-04242409012D

 16 16  0     0  0  0  0  0  0999 V2000
    5.5202    0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAACIACFSEACAAAAAAAAICAAIAEAAAAAAAAAAAAAABiCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-ethylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDFGOPSGAURCEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
125.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
125.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
37.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.047678466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
