24867114
  -OEChem-05072411402D

 40 43  0     1  0  0  0  0  0999 V2000
    5.3500   -4.9196    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    2.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5823    4.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.1106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0571   -0.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3500    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471   -1.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -2.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -2.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671   -1.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -3.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -3.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771   -0.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
24867114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAABYASAAAAAwYAAAAAAAAAAB0AAAHgBEAAABrCzBmAQwxIMQRECJAqVSUwCCCAAtIgQoiAEObOoMJjrEtZuOOSjkxhHI65e8iICOAAAgAAAAAAAAAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-1-(4-bromophenyl)-3-[(5-nitro-2-furyl)methylene]-4-phenyl-azetidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-1-(4-bromophenyl)-3-[(5-nitro-2-furanyl)methylidene]-4-phenyl-2-azetidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-1-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]-4-phenylazetidin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-1-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]-4-phenylazetidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-1-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]-4-phenyl-azetidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-1-(4-bromophenyl)-3-[(5-nitro-2-furyl)methylene]-4-phenyl-azetidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13BrN2O4/c21-14-6-8-15(9-7-14)22-19(13-4-2-1-3-5-13)17(20(22)24)12-16-10-11-18(27-16)23(25)26/h1-12,19H/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
OCOAKFJIPQFWIZ-ATVHPVEESA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
424.00587

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2/C(=C/C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.00587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  16  8
12  17  8
14  19  8
15  20  8
16  21  8
17  22  8
18  24  8
19  23  8
20  23  8
21  25  8
22  25  8
24  26  8
26  27  8
3  18  8
3  27  8
8  11  3

$$$$