2250116
  -OEChem-04252401132D

 37 39  0     0  0  0  0  0  0999 V2000
    6.2565   -0.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    3.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    2.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699    3.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3656    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6589    2.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    1.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  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
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2250116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAYCAAADAyBmAIyxoJiBgCIAiVSUACCDAAhIgAaqAEG7MgNJirO8ZuEcCtkxBHL+YeQwDAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[(2-hydroxy-3-methoxy-phenyl)methylene]-1-phenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-4-[(3-methoxy-2-oxidanyl-phenyl)methylidene]-1-phenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-(2-hydroxy-3-methoxy-benzylidene)-1-phenyl-pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O4/c1-23-14-9-5-6-11(15(14)20)10-13-16(21)18-19(17(13)22)12-7-3-2-4-8-12/h2-10,20H,1H3,(H,18,21)/b13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
TXTLNLORYDHQSS-RAXLEYEMSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
310.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1O)/C=C\2/C(=O)NN(C2=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.09535693

> <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>
1

> <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>
12  13  8
12  16  8
13  17  8
14  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  22  8
9  14  8
9  15  8

$$$$