5940264
  -OEChem-10101305032D

 32 34  0     1  0  0  0  0  0999 V2000
    4.5981   -3.2673    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 19  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5940264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAADBUAAAGgBAAAABTQSAmAAwCMAABACIAiDSCAACCAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIzPCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-(bromomethylene)-3-(1-naphthyl)tetrahydropyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-(bromomethylidene)-3-(1-naphthalenyl)-2-oxanone

> <PUBCHEM_IUPAC_NAME>
(6E)-6-(bromomethylidene)-3-naphthalen-1-yloxan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-(bromanylmethylidene)-3-naphthalen-1-yl-oxan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-(bromomethylene)-3-(1-naphthyl)tetrahydropyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+

> <PUBCHEM_IUPAC_INCHIKEY>
BYUCSFWXCMTYOI-ZRDIBKRKSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
316.009892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.17722

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C/C(=C\Br)/OC(=O)C1C2=CC=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.009892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
4  6  3
6  11  8
6  8  8
8  12  8
8  13  8

$$$$