49826187
  -OEChem-05072414142D

 42 44  0     0  0  0  0  0  0999 V2000
    6.3301   -2.9715    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -1.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  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 10  2  3  0  0  0
  8 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
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 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
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 17 22  2  0  0  0  0
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 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
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 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>
49826187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyhmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirG8ZuGeCvkxBHL+5eQwDAOABABEIAIQAAAIAIhABCAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XTYXBEQNYBXPPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
400.04225

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
61.8

> <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>
11  16  8
11  17  8
12  13  8
12  14  8
13  15  8
14  19  8
15  20  8
16  21  8
17  22  8
19  20  8
21  23  8
22  23  8
5  6  8
5  9  8
6  8  8
7  10  1
7  8  8
7  9  8

$$$$