2830792
  -OEChem-05181318542D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0000    5.1200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.1200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1962    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7321    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    2.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    5.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    3.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  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 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  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
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
2830792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OCAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgBAAAABrQSAmAAyDoAABACIAqBSAAACCAAkIAQIiAEGCOgcJjaENRqAMWAk4BEMq5eIyvCuggAAAAAIAAAEAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-[1-(4-bromophenyl)-3-oxo-butyl]-4-oxo-chromen-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-[1-(4-bromophenyl)-3-oxobutyl]-4-oxo-1-benzopyran-2-olate

> <PUBCHEM_IUPAC_NAME>
sodium;3-[1-(4-bromophenyl)-3-oxobutyl]-4-oxochromen-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-[1-(4-bromophenyl)-3-oxidanylidene-butyl]-4-oxidanylidene-chromen-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-[1-(4-bromophenyl)-3-keto-butyl]-4-keto-chromen-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15BrO4.Na/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,23H,10H2,1H3;/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UDAJEONPERBRTE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
407.997315

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14BrNaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.205829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(C1=CC=C(C=C1)Br)C2=C(OC3=CC=CC=C3C2=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.997315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  12  8
12  17  8
12  18  8
15  19  8
16  20  8
17  22  8
18  24  8
19  23  8
20  23  8
22  25  8
24  25  8
3  13  8
3  17  8
7  10  3
9  11  8
9  13  8

$$$$