5233201
  -OEChem-05012417282D

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    6.3301   -3.0665    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -0.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -2.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510   -2.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    3.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    4.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1035    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 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  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 27  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 12  2  3  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 18  1  0  0  0  0
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 15 32  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
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 19 38  1  0  0  0  0
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 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5233201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirG8ZuEcCtkxBHL+5eQwBAOIAABEIAARABAAAIhAACIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methylene]-2-phenyl-5-propylidene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-5-propylidene-3-pyrazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-5-propylidenepyrazolidin-3-one

> <PUBCHEM_IUPAC_NAME>
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-phenyl-5-propylidenepyrazolidin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]-2-phenyl-5-propylidene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-bromo-4-hydroxy-5-methoxy-benzylidene)-2-phenyl-5-propylidene-pyrazolidin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19BrN2O3/c1-3-7-17-15(10-13-11-16(21)19(24)18(12-13)26-2)20(25)23(22-17)14-8-5-4-6-9-14/h4-12,22,24H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JODKFYDGYBGHHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
414.05791

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=C1C(=CC2=CC(=C(C(=C2)Br)O)OC)C(=O)N(N1)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=C1C(=CC2=CC(=C(C(=C2)Br)O)OC)C(=O)N(N1)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.05791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
13  17  8
13  18  8
15  21  8
16  22  8
17  20  8
18  23  8
20  24  8
21  25  8
22  25  8
23  24  8
5  6  8
5  9  8
6  8  8
7  11  1
7  8  8
7  9  8
8  12  1

$$$$