5971481
  -OEChem-04242420332D

 37 39  0     0  0  0  0  0  0999 V2000
    6.0010   -3.2215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0202    3.5170    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
    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
    5.1350   -1.7215    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
    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
    5.6720   -1.4115    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
    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 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5971481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAGAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirO8ZuEcCtkxBHL+5eQwDAOABABEIEIQAAAIAIhAhCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12Br2N2O4/c1-25-14-8-11(19)5-9(15(14)22)6-13-16(23)20-21(17(13)24)12-4-2-3-10(18)7-12/h2-8,22H,1H3,(H,20,23)/b13-6+

> <PUBCHEM_IUPAC_INCHIKEY>
ROCSAKAXVUYFDF-AWNIVKPZSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
467.91433

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12Br2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
468.1

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.91638

> <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>
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>
11  16  8
11  17  8
14  15  8
14  18  8
15  19  8
16  22  8
17  23  8
18  20  8
19  21  8
20  21  8
22  24  8
23  24  8

$$$$