1048564
  -OEChem-04172421532D

 37 39  0     0  0  0  0  0  0999 V2000
   11.0249    1.4389    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769    3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    2.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0164    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 20  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 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 15 22  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 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>
1048564

> <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+5eQwBAOIAAhAAAAQABAAEIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-1-(4-bromophenyl)-4-vanillylidene-pyrazolidine-3,5-quinone

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

> <PUBCHEM_IUPAC_INCHIKEY>
CLZGHEMQFJXGFQ-JYRVWZFOSA-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=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O

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

$$$$