21187341
  -OEChem-04262404162D

 28 28  0     0  0  0  0  0  0999 V2000
    8.9282    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 21  3  0  0  0  0
  8 22  3  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21187341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAHAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBACAABrASBmAAwBoAAAgCQBiBCAAAiAAAgIAQAiAAECKgIpiKCERKAcAAkwBEImh+AwAAOIAAAEAAgBABAAAAgAEAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dibromo-4-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_NAME>
3,5-dibromo-4-hydroxybenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(bromanyl)-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dibromo-4-hydroxy-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H3Br2NO/c2*8-5-1-4(3-10)2-6(9)7(5)11/h2*1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
KSOIGNBVKZQBGW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
553.71218

> <PUBCHEM_MOLECULAR_FORMULA>
C14H6Br4N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
553.8

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.71628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
10  16  8
11  17  8
11  19  8
12  18  8
12  20  8
13  17  8
14  18  8
15  19  8
16  20  8
9  13  8
9  15  8

$$$$