70680385
  -OEChem-05112403282D

 18 17  0     0  0  0  0  0  0999 V2000
    5.2690    5.1200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAEEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBAAAABTATBmgQ8gJIIEACoArB3RACCgCA1AiAI2CE4ZPgoIPrAlZGEIYhggADIydcYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-1-(3-pyridyl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-1-(3-pyridinyl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-1-pyridin-3-ylethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-bromo-1-pyridin-3-ylethanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-1-pyridin-3-yl-ethanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-1-(3-pyridyl)ethanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6BrNO.ClH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
FFMVAIBADRNRJD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
234.93995

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7BrClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
236.49

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)C(=O)CBr.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)C(=O)CBr.Cl

> <PUBCHEM_CACTVS_TPSA>
30

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.93995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  11  8
4  8  8
5  7  8
5  8  8
7  10  8

$$$$