1104827
  -OEChem-04202405402D

 37 39  0     0  0  0  0  0  0999 V2000
   10.6958    1.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.2690   -2.1344    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
    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 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 31  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1104827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirO8ZuEcCtkxBHL+5eQwDAOAAAhAAAIQAAAAEIAABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13BrN2O4/c1-24-14-4-2-3-10(15(14)21)9-13-16(22)19-20(17(13)23)12-7-5-11(18)6-8-12/h2-9,21H,1H3,(H,19,22)/b13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
BCYOBRRMFNGTQC-LCYFTJDESA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
388.00587

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.2

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.00587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
10  16  8
13  14  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  22  8
19  22  8
20  23  8
21  23  8

$$$$