448674
  -OEChem-04242414002D

 19 18  0     1  0  0  0  0  0999 V2000
    4.5981   -0.2685    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAAAACggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
OJDJHGIXNZPZFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
205.97452659

> <PUBCHEM_MOLECULAR_FORMULA>
C2H8O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.03

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.97452659

> <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_COORDINATE_TYPE>
1
5
255

$$$$