2849494
  -OEChem-05092405542D

 37 39  0     0  0  0  0  0  0999 V2000
    8.1737    4.8333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    3.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5602    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  3  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>
2849494

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
CLZGHEMQFJXGFQ-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=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=C2C(=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>
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
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
8  12  1

$$$$