765179
  -OEChem-05241320152D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8660   -4.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
765179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgBAAAABrAThmgY8iJIIFACoArD3TAKCgCA1AiQI2CF4bPgIJvrAtZ2GMYhmwAHI69eY2aKOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-bromophenyl)-2-oxo-ethyl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxylic acid [2-(4-bromophenyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-bromophenyl)-2-oxidanylidene-ethyl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid [2-(4-bromophenyl)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10BrNO3/c15-12-5-3-10(4-6-12)13(17)9-19-14(18)11-2-1-7-16-8-11/h1-8H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
XSNVNOLLTKFUNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
318.984405

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.1381

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)OCC(=O)C2=CC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)OCC(=O)C2=CC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.984405

> <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  13  8
11  16  8
11  17  8
12  14  8
13  14  8
16  18  8
18  19  8
5  17  8
5  19  8
6  10  8
6  9  8
9  12  8

$$$$