15442
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 Cl  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
    3.3660   -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
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15442

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
44.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAAYAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGQIAAAAAAAOAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dichloro-1,1-difluoro-ethane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dichloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dichloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_NAME>
1,2-dichloro-1,1-difluoroethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-bis(chloranyl)-1,1-bis(fluoranyl)ethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dichloro-1,1-difluoro-ethane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SKDFWEPBABSFMG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
133.950162

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H2Cl2F2

>  <PUBCHEM_MOLECULAR_WEIGHT>
134.94

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(F)(F)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(F)(F)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.950162

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
