1060
  -OEChem-02210611502D

 10  9  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.7869    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
    5.4450    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACABAgACAIAgAACAACQgAAIAAACCAAAAABAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyruvic acid

> <PUBCHEM_IUPAC_CAS_NAME>
pyruvic acid

> <PUBCHEM_IUPAC_NAME>
2-oxopropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyruvic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-0.517

> <PUBCHEM_OPENEYE_MF>
C3H4O3

> <PUBCHEM_OPENEYE_MW>
88.0621

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

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

> <PUBCHEM_CACTVS_TPSA>
54.37

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
173440

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000127173

> <PUBCHEM_SUBSTANCE_SYNONYM>
127-17-3
1892-67-7
2-Ketopropionic acid
2-Oxopropanoic acid
2-Oxopropionic acid
4-03-00-01505 (Beilstein Handbook Reference)
AI3-11220
Acetylformic acid
BRN 0506211
BTS
EINECS 204-824-3
FEMA No. 2970
NSC 179
PYRUVIC ACID
Propanoic acid, 2-oxo-
Pyroracemic acid
Pyruvic acid (natural)
alpha-Ketopropionic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
127-17-3
1892-67-7

> <PUBCHEM_XREF_EXT_ID>
000127173

> <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=000127173

> <PUBCHEM_CID_ASSOCIATIONS>
1060  1

$$$$