4126196
  -OEChem-05102413072D

 41 43  0     0  0  0  0  0  0999 V2000
    2.0000   -3.6720    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    4.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -4.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    4.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8862    2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593    3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    2.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  3  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4126196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJyrO8ZuEcCtlxBXL+5eQ4BwOIAABCAEAQABAAAIQAgCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
1-(3-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-bromophenyl)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-bromophenyl)-4-(4-hydroxy-3,5-dimethoxy-benzylidene)pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15BrN2O5/c1-25-14-7-10(8-15(26-2)16(14)22)6-13-17(23)20-21(18(13)24)12-5-3-4-11(19)9-12/h3-9,22H,1-2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UZRAXGRVKAVYBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
418.01643

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15BrN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=C2C(=O)NN(C2=O)C3=CC(=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)C=C2C(=O)NN(C2=O)C3=CC(=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.01643

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
12  19  8
12  20  8
15  18  8
16  17  8
17  21  8
18  21  8
19  22  8
20  23  8
22  24  8
23  24  8
9  13  1

$$$$