300
  -OEChem-01170811442D

  8  7  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
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOAgEAACAAAAgAIAACQCAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-chloroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloroethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
0.2

> <PUBCHEM_EXACT_MASS>
93.982157

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
94.49702

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.982157

> <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_SUBSTANCE_ID>
2226

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHLOROACETIC-ACID

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES - Unclassified-Compounds

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHLOROACETIC-ACID
chloroacetate
chloroacetic acid

> <PUBCHEM_XREF_EXT_ID>
CHLOROACETIC-ACID

> <PUBCHEM_EXT_DATASOURCE_URL>
http://biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=CHLOROACETIC%2DACID

> <PUBCHEM_CID_ASSOCIATIONS>
300  1

$$$$