930668
  -OEChem-04262418372D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
930668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBQAAABjADhmAYwCILABACIAiHSGACCCAAgIAAIiIEIAMgoJCKAsRGEMAAglgCIqYcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-6-oxo-N-(2-phenylethyl)-3-pyrancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-6-oxo-<I>N</I>-(2-phenylethyl)pyran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-6-oxo-N-(2-phenylethyl)pyran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-6-oxidanylidene-N-(2-phenylethyl)pyran-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-6-keto-N-phenethyl-pyran-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12BrNO3/c15-12-8-11(9-19-14(12)18)13(17)16-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JRHLHQPNLALCLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
321.00006

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
322.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCNC(=O)C2=COC(=O)C(=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCNC(=O)C2=COC(=O)C(=C2)Br

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.00006

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  16  8
12  17  8
13  15  8
14  15  8
16  18  8
18  19  8
2  17  8
2  19  8
8  10  8
8  9  8
9  13  8

$$$$