6315
  -OEChem-02210611442D

 14 13  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2500    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
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    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
    2.9030    0.6160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    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  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4QIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAIAACABAgACAAAgBADAADSAECIAACCCAAAAABAAAAABAFAAAAAAAAAAAAAEAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxy-oxido-phosphoryl)oxyprop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(hydroxy-oxido-phosphoryl)oxyacrylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1/fC3H4O6P/h4,6H/q-1

> <PUBCHEM_OPENEYE_MF>
C3H4O6P-

> <PUBCHEM_OPENEYE_MW>
167.034

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

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

> <PUBCHEM_CACTVS_TPSA>
106.89

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
149255

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000073892

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(Phosphonooxy)acrylate
2-Propenoic acid, 2-(phosphonooxy)-, ion(1-)
73-89-2
EINECS 200-804-3
PHOSPHOENOLPYRUVATE

> <PUBCHEM_GENERIC_REGISTRY_NAME>
73-89-2

> <PUBCHEM_XREF_EXT_ID>
000073892

> <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=000073892

> <PUBCHEM_CID_ASSOCIATIONS>
6315  1
1005  3

$$$$