12468680
  -OEChem-05102419172D

 14 14  0     0  0  0  0  0  0999 V2000
    6.3301    0.3450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12468680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBACAABrASBmAAwBoAAAgCQBiBCAAAiAAAgIAQIiAAECKgIpiKCERKAcAAkwBEImh+AwCAOAAAAEAAIBAAAAAAgABAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-bromo-2-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-bromo-2-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-bromo-2-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME>
3-bromo-2-hydroxybenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-bromanyl-2-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-bromo-2-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H

> <PUBCHEM_IUPAC_INCHIKEY>
BUWXNBPLRLEXOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
196.94763

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4BrNO

> <PUBCHEM_MOLECULAR_WEIGHT>
198.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Br)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Br)O)C#N

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.94763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$