3341362
  -OEChem-05112407022D

 44 46  0     0  0  0  0  0  0999 V2000
    8.1737    5.6783    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    4.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    5.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  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 11  2  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 28  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 18  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3341362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYAAABrAyhmAIyxoJiBACIAiVSUACCDAAhIgQaqAEG7OgNJirM8ZuGOCrkxBHK65eQwBAOIAAhAAAAQABAAEIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-allyloxy-3-methoxy-benzylidene)-1-(4-bromophenyl)pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrN2O4/c1-3-10-27-17-9-4-13(12-18(17)26-2)11-16-19(24)22-23(20(16)25)15-7-5-14(21)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KHLVKNJLBSQZNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
428.03717

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
429.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OCC=C

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.03717

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$