25201801
  -OEChem-04262421042D

 13 13  0     0  0  0  0  0  0999 V2000
    5.4641    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25201801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiIAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBAAAABrASBmAAwBoAAAACQBiBCAAAiAAAgIAQAiAAECKgIpiKAERKAMAAkwBEIih+AwAAOIAAAEAAgBABAAAAgAEAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dibromo-4-cyano-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dibromo-4-cyanophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dibromo-4-cyanophenolate

> <PUBCHEM_IUPAC_NAME>
2,6-dibromo-4-cyanophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(bromanyl)-4-cyano-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dibromo-4-cyano-phenolate

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

> <PUBCHEM_IUPAC_INCHIKEY>
UPMXNNIRAGDFEH-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
275.84826

> <PUBCHEM_MOLECULAR_FORMULA>
C7H2Br2NO-

> <PUBCHEM_MOLECULAR_WEIGHT>
275.90

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1Br)[O-])Br)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1Br)[O-])Br)C#N

> <PUBCHEM_CACTVS_TPSA>
46.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.85031

> <PUBCHEM_TOTAL_CHARGE>
-1

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

$$$$