203642
  -OEChem-05231319242D

 37 39  0     0  0  0  0  0  0999 V2000
    4.5744    2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    3.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    2.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    3.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    1.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
203642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAIAAAADQiBkAAywIIAAACIACVSUACCBAAhAgAaiAEAZIgIIDrI0ZGEIAhghADIyAcQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
4-ethyl-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-1,2-diphenyl-pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-2-15-16(20)18(13-9-5-3-6-10-13)19(17(15)21)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BZURJIFHGLBOSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
280.121178

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32114

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.121178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  20  8
18  21  8
19  20  8
9  12  8
9  14  8

$$$$