140195
  -OEChem-11090811062D

 18 18  0     1  0  0  0  0  0999 V2000
    3.7321    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  3  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
    2.8660   -1.0000    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
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
140195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGQBAAAAByACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-fluoro-cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-fluorocyclohexane

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-fluorocyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromo-2-fluoro-cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-fluoro-cyclohexane

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10BrF/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2

> <PUBCHEM_CACTVS_XLOGP>
2.9

> <PUBCHEM_EXACT_MASS>
179.994991

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10BrF

> <PUBCHEM_MOLECULAR_WEIGHT>
181.046003

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)F)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)F)Br

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.994991

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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_SUBSTANCE_ID>
56274343

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSynthesis

> <PUBCHEM_EXT_DATASOURCE_REGID>
4367

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-bromo-2-fluorocyclohexane

> <PUBCHEM_XREF_EXT_ID>
4367

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemsynthesis.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemsynthesis.com/base/chemical-structure-4367.html

> <PUBCHEM_CID_ASSOCIATIONS>
140195  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  3
4  2  3

$$$$

