20469401
  -OEChem-11090811072D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 F   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
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    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
    3.4030    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  8  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
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
20469401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <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-4-fluoro-cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-4-fluorocyclohexane

> <PUBCHEM_IUPAC_NAME>
1-bromo-4-fluorocyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromo-4-fluoro-cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-4-fluoro-cyclohexane

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10BrF/c7-5-1-3-6(8)4-2-5/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>
C1CC(CCC1F)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1F)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>
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_SUBSTANCE_ID>
55127927

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DiscoveryGate

> <PUBCHEM_EXT_DATASOURCE_REGID>
20469401

> <PUBCHEM_XREF_EXT_ID>
20469401

> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.discoverygate.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.discoverygate.com/interlink/search?KeyName=EXTREG&KeyValue=20469401&Database=INDEX&Source=PUBCHEM

> <PUBCHEM_CID_ASSOCIATIONS>
20469401  1

$$$$

