25975
  -OEChem-09272320472D

  7  6  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAAAAOAgMAACAAAAAAIAACQCAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dichloroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dichloroacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dichloroacetate

> <PUBCHEM_IUPAC_NAME>
2,2-dichloroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(chloranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dichloroacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JXTHNDFMNIQAHM-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
126.9353597

> <PUBCHEM_MOLECULAR_FORMULA>
C2HCl2O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
127.93

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.9353597

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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

$$$$