49826488
  -OEChem-05112408212D

 39 41  0     0  0  0  0  0  0999 V2000
    7.4888    3.0665    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    4.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    4.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 20  1  0  0  0  0
  4 36  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 25  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 18  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 26  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 27  1  0  0  0  0
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 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  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
M  END
> <PUBCHEM_COMPOUND_CID>
49826488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirG8ZuEcCtkxBHL+5eQwBAOIAABEIAARABAAAIhAACIAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-15(19)17(22)16(10-12)24-2)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,20,22H,1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GLMFGCRVBQPNLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
386.02660

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
387.2

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

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

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.02660

> <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
12  13  8
12  16  8
13  17  8
14  21  8
15  22  8
16  19  8
17  20  8
19  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

$$$$