1032
  -OEChem-02210611472D

 11 10  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
    4.2690    0.7500    0.0000 C   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
    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
    4.8250   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.7869    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  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1032

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAgACAIAgAACAACQAAAIAAAACAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
propionic acid

> <PUBCHEM_IUPAC_NAME>
propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
0.32

> <PUBCHEM_OPENEYE_MF>
C3H6O2

> <PUBCHEM_OPENEYE_MW>
74.0785

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <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>
3463

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00163

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.7.2.1
Is a reactant or product of enzyme EC 2.8.3.1
Is a reactant or product of enzyme EC 3.7.1.-
Is a reactant or product of enzyme EC 4.1.3.32
Is a reactant or product of enzyme EC 6.2.1.1
Is a reactant or product of enzyme EC 6.2.1.13
Is a reactant or product of enzyme EC 6.2.1.17

> <PUBCHEM_SUBSTANCE_SYNONYM>
79-09-4
C00163
Propanoate
Propanoic acid
Propionate
Propionic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-09-4

> <PUBCHEM_XREF_EXT_ID>
C00163

> <PUBCHEM_GENBANK_PROTEIN_ID>
12084262
12084263
31616027
31616028
31616029
31616030
47168898
60593548
60593549
60593551
60593552

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00163

> <PUBCHEM_CID_ASSOCIATIONS>
1032  1

$$$$