4149171
  -OEChem-05181319392D

 28 30  0     0  0  0  0  0  0999 V2000
    2.0077    1.7602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    1.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    1.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4149171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAADBUAAAGgBAAAABTASAmAAwDsAABACIAqDSCAACCAAgIAAIiAEGCOgsJjaMMRqCOiCk4BEIqYeAwPAOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-bromoacetyl)benzo[f]chromen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-bromo-1-oxoethyl)-3-benzo[f][1]benzopyranone

> <PUBCHEM_IUPAC_NAME>
2-(2-bromoacetyl)benzo[f]chromen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-bromanylethanoyl)benzo[f]chromen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-bromoacetyl)benzo[f]chromen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9BrO3/c16-8-13(17)12-7-11-10-4-2-1-3-9(10)5-6-14(11)19-15(12)18/h1-7H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
ATGMCRFENOHNLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
315.973506

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.13416

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=C2C=C(C(=O)O3)C(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=C2C=C(C(=O)O3)C(=O)CBr

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.973506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  15  8
13  16  8
14  17  8
16  17  8
2  15  8
2  8  8
5  6  8
5  8  8
5  9  8
6  13  8
6  7  8
7  10  8
7  14  8
8  11  8
9  12  8

$$$$