4781
 OpenBabel05082101102D

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -2.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    0.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -1.5228    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>
308.152478

>  <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>
308.152478

>  <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

$$$$
