2878736
  -OEChem-05122414252D

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    6.0010   -3.2215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9834    1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
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  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
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  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
 10 16  2  0  0  0  0
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 16 28  1  0  0  0  0
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 23 33  1  0  0  0  0
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 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2878736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirO8ZuEcCtkxBHL+5eQwDAOABABEIAIQAAAIAIhABCAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
OYCGQTWXNBSRKM-UHFFFAOYSA-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=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=CC=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
13  14  8
13  15  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
8  12  1

$$$$