757
  -OEChem-02210611192D

  9  8  0     0  0  0  0  0  0999 V2000
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgAAAACAACgAACAACQAAAIAAACCAAAAABAAAAAEAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-1.008

> <PUBCHEM_OPENEYE_MF>
C2H4O3

> <PUBCHEM_OPENEYE_MW>
76.0514

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

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

> <PUBCHEM_CACTVS_TPSA>
57.53

> <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>
149551

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000079141

> <PUBCHEM_SUBSTANCE_SYNONYM>
1932-50-9
2-Hydroxyacetic acid
25904-89-6
2836-32-0
35249-89-9
39663-84-8
4-03-00-00571 (Beilstein Handbook Reference)
79-14-1
AI3-15362
Acetic acid, hydroxy-
BRN 1209322
Caswell No. 470
EINECS 201-180-5
EPA Pesticide Chemical Code 000101
Glycolic acid
Glycollic acid
HSDB 5227
HYDROXYACETIC ACID
Hydroxyethanoic acid
Kyselina glykolova [Czech]
Kyselina hydroxyoctova [Czech]
NSC 166

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1932-50-9
25904-89-6
2836-32-0
35249-89-9
39663-84-8
79-14-1

> <PUBCHEM_XREF_EXT_ID>
000079141

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000079141

> <PUBCHEM_CID_ASSOCIATIONS>
757  1

$$$$