983
  -OEChem-05302104132D

 18 17  0     0  0  0  0  0  0999 V2000
    5.1350    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diphosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
UNXRWKVEANCORM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
257.90955735

> <PUBCHEM_MOLECULAR_FORMULA>
H5O10P3

> <PUBCHEM_MOLECULAR_WEIGHT>
257.96

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

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

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.90955735

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
