13345
  -OEChem-04252406252D

 31 30  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.2379    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  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggAACAAAACogAICCAAABRAIQACQCIAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-diethoxyphosphorylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-diethoxyphosphorylacetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-diethoxyphosphorylacetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-diethoxyphosphorylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-diethoxyphosphorylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-diethoxyphosphorylacetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GGUBFICZYGKNTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
224.08136064

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
224.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CP(=O)(OCC)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CP(=O)(OCC)OCC

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.08136064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_COORDINATE_TYPE>
1
5
255

$$$$