2853270
  -OEChem-04202412022D

 40 42  0     0  0  0  0  0  0999 V2000
    9.0398    4.8333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    2.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    1.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374    3.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  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
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2853270

> <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>
AAADccB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyhmAIyxoJiBgCIAiVSUACCDAAhIgQaqAEG7OgNJirO8ZuGeCvkxBHL+5eQwBAOIAAhAAAAQABAAEIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15BrN2O4/c1-2-25-16-10-11(3-8-15(16)22)9-14-17(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ILHSUMFQRJAXRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
402.02152

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
403.2

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.02152

> <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>
10  17  8
10  18  8
13  14  8
13  16  8
14  15  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
8  12  1

$$$$