6333
  -OEChem-04162414272D

  5  4  0     0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAJAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bromo(chloro)methane

> <PUBCHEM_IUPAC_CAS_NAME>
bromo(chloro)methane

> <PUBCHEM_IUPAC_NAME_MARKUP>
bromo(chloro)methane

> <PUBCHEM_IUPAC_NAME>
bromo(chloro)methane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bromanyl(chloranyl)methane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bromo(chloro)methane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH2BrCl/c2-1-3/h1H2

> <PUBCHEM_IUPAC_INCHIKEY>
JPOXNPPZZKNXOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
127.90284

> <PUBCHEM_MOLECULAR_FORMULA>
CH2BrCl

> <PUBCHEM_MOLECULAR_WEIGHT>
129.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(Cl)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(Cl)Br

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.90284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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

$$$$