6388
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.5000    0.0000 Cl  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
    2.3660    0.8660    0.0000 F   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
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6388

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
34.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAAYAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGQIAAAAAAAKAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloro-1,1-difluoro-ethane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-chloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-chloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_NAME>
1-chloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloranyl-1,1-bis(fluoranyl)ethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloro-1,1-difluoro-ethane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BHNZEZWIUMJCGF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
99.989134

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H3ClF2

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.49

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(F)(F)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(F)(F)Cl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.989134

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
