1023
  -OEChem-04232416092D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    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  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphono dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
XPPKVPWEQAFLFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
177.94322646

> <PUBCHEM_MOLECULAR_FORMULA>
H4O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
177.98

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

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

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.94322646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$