80029
  -OEChem-02210614312D

 22 21  0     0  0  0  0  0  0999 V2000
    7.1962   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
80029

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAAAAiIAAAACAICgBAFAACQAEAIAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-dimethoxyphosphorylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
methyl 2-dimethoxyphosphorylacetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-dimethoxyphosphorylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-dimethoxyphosphorylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-dimethoxyphosphorylacetic acid methyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
-0.852

> <PUBCHEM_OPENEYE_MF>
C5H11O5P

> <PUBCHEM_OPENEYE_MW>
182.112

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CP(=O)(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CP(=O)(OC)OC

> <PUBCHEM_CACTVS_TPSA>
61.83

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
657017

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
005927184

> <PUBCHEM_SUBSTANCE_SYNONYM>
51298-31-8
5927-18-4
Acetic acid, (dimethoxyphosphinyl)-, methyl ester
EINECS 227-663-0
NSC 84262
Trimethyl phosphonoacetate
Trimethylacetyl phosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51298-31-8
5927-18-4

> <PUBCHEM_XREF_EXT_ID>
005927184

> <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=005927184

> <PUBCHEM_CID_ASSOCIATIONS>
80029  1

$$$$

