10046
  -OEChem-11242522192D

  7  6  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7321    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
79.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACMAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABEAAAAAAAAAAAAAAAQQAABAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tribromo(nitro)methane

> <PUBCHEM_IUPAC_CAS_NAME>
tribromo(nitro)methane

> <PUBCHEM_IUPAC_NAME_MARKUP>
tribromo(nitro)methane

> <PUBCHEM_IUPAC_NAME>
tribromo(nitro)methane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris(bromanyl)-nitro-methane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tribromo(nitro)methane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CBr3NO2/c2-1(3,4)5(6)7

> <PUBCHEM_IUPAC_INCHIKEY>
QQZIUHOKWDFXEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
296.74587

> <PUBCHEM_MOLECULAR_FORMULA>
CBr3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
297.73

> <PUBCHEM_SMILES>
C([N+](=O)[O-])(Br)(Br)Br

> <PUBCHEM_CONNECTIVITY_SMILES>
C([N+](=O)[O-])(Br)(Br)Br

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.74792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
