4329428
  -OEChem-05062417422D

 42 44  0     0  0  0  0  0  0999 V2000
    8.1737    4.9283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    2.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    3.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.3914    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 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  3  0  0  0
  8 19  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  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 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4329428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYAAABrAyBmAIyxoJiBACIAiVSUACCDAAhIgQaqAEG7OgNJirE8ZuEMCpkxBHK65eQwBAOIAAhAAAAQABAAEIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-methylene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylene-3-pyrazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one

> <PUBCHEM_IUPAC_NAME>
2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromophenyl)-5-methylene-4-veratrylidene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17BrN2O3/c1-12-16(10-13-4-9-17(24-2)18(11-13)25-3)19(23)22(21-12)15-7-5-14(20)6-8-15/h4-11,21H,1H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VGHCASREYVDDRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
400.04225

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.3

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

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

> <PUBCHEM_CACTVS_TPSA>
50.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.04225

> <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  13  8
12  16  8
13  17  8
14  21  8
15  22  8
16  20  8
17  18  8
18  20  8
21  23  8
22  23  8
5  6  8
5  9  8
6  8  8
7  11  1
7  8  8
7  9  8

$$$$