3985598
  -OEChem-04262408052D

 40 42  0     0  0  0  0  0  0999 V2000
    7.4888    3.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.9283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -1.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    4.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -2.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    4.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    5.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    5.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    5.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    4.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    4.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  3  0  0  0
  9 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3985598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgB4CAABrAyjmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirO8ZuGeCvkxBHL+5eQwBAOIAAhAAAAQABAAEIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14BrIN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GUEHWHYYCGCTCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
527.91817

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14BrIN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
529.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.91817

> <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  18  8
11  19  8
14  15  8
14  17  8
15  16  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8
9  12  1

$$$$