4550521
  -OEChem-05102400402D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3301   -3.2215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -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 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  3  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  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
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4550521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYAAABrAyBmAIyxoJiBACIAiVSUACCDAAhIgQaqAEG7OgNJirM8ZuEMCpkxBHK65eQwDAOABABEIAIQAAAIAIhABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15BrN2O4/c1-24-15-10-12(19)8-11(16(15)25-2)9-14-17(22)20-21(18(14)23)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BSJSPBMKFJFYGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
402.02152

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
403.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)C=C2C(=O)NN(C2=O)C3=CC=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)C=C2C(=O)NN(C2=O)C3=CC=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.02152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
10  15  8
12  17  8
12  18  8
14  16  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
8  11  1

$$$$