4781
  -OEChem-05142401042D

 43 45  0     0  0  0  0  0  0999 V2000
    7.4223    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    1.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    2.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736    1.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    1.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    3.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    2.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    2.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916    3.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    1.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5570    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  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  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 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAIAAAADQiBkAAywIIAAACIACVSUACCBAAhAgAaiAEAZIgIIDrI0ZGEIAhghADIyAcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-butyl-1,2-diphenylpyrazolidine-3,5-dione

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYMDGNCVAMGZFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  16  8
12  15  8
12  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8

$$$$