186
  -OEChem-05082407072D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2015    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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAAAACAgAACCAAAARAIQACQCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphono acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid phosphono ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphono acetate

> <PUBCHEM_IUPAC_NAME>
phosphono acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphono ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid phosphono ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
LIPOUNRJVLNBCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
139.98746025

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
140.03

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.98746025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$