49826135
  -OEChem-04262402422D

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    2.0000   -1.0665    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9064    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1054    3.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49826135

> <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+5eQwBAOIBABAIAAwABAIAIBAAGAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WKGMQCOTRKRLKO-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=C(C(=C1)C=C2C(=C)NN(C2=O)C3=CC=CC=C3)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C(=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

$$$$