16682477
  -OEChem-05052414272D

 24 24  0     0  0  0  0  0  0999 V2000
    1.4030    4.6546    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3024    6.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.6199    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    4.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    6.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    6.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
16682477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgBACAABrAzBngQ+xvMMEACgAzRnRASCgCAxYiQI2CA/bLgKJuLAkZOEMAhkwBHYyheQwLAOABABAAECkAAAIAIAAgUgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-1-methyl-quinolin-1-ium-8-olate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-1-methyl-8-quinolin-1-iumolate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-1-methylquinolin-1-ium-8-olate;hydrate

> <PUBCHEM_IUPAC_NAME>
5-bromo-1-methylquinolin-1-ium-8-olate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-1-methyl-quinolin-1-ium-8-olate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-1-methyl-quinolin-1-ium-8-olate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8BrNO.H2O/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;/h2-6H,1H3;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
POIXFBIVRMJAAR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
254.98949

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC2=C(C=CC(=C21)[O-])Br.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC2=C(C=CC(=C21)[O-])Br.O

> <PUBCHEM_CACTVS_TPSA>
27.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.98949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
13  14  8
4  5  8
4  9  8
5  6  8
5  7  8
6  10  8
6  8  8
7  13  8
8  11  8
9  11  8

$$$$