16639
  -OEChem-05092417012D

 33 34  0     1  0  0  0  0  0999 V2000
    5.1588   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.5469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4865    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADQiBkAAywIJiAACIACVSUACCBAAhAgAaqAEAZIgIIDrI0ZGEIAhglADIyAcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-butyl-1-phenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-butyl-1-phenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
4-butyl-1-phenylpyrazolidine-3,5-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
REOJLIXKJWXUGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
232.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
5  6  3

$$$$