12049468
  -OEChem-05122402312D

 14 14  0     0  0  0  0  0  0999 V2000
    5.4641   -1.3450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12049468

> <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>
AAADcQBiIAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBACAABrASBmAAwBoAAAgCQBiBCAAAiAAAgIAQAiAAGCKgIpiKCEBKAcAAkwBEImh+AwAAOIAAEEIAAhABAAAghAAEIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dibromo-4-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME>
2,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dibromo-4-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H3Br2NO/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
YVLPVZUEQVYPHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
276.85609

> <PUBCHEM_MOLECULAR_FORMULA>
C7H3Br2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
276.91

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC(=C1Br)O)Br)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC(=C1Br)O)Br)C#N

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.85814

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  10  8
6  9  8
7  10  8
8  9  8

$$$$