15983957
  -OEChem-04252422322D

 23 22  0     1  0  0  0  0  0999 V2000
    6.3301   -0.0670    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.0670    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.7990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5622    0.7990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2430    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 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  3   5  -1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
15983957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAADACggAICAAAAARCAQgBCAIAAAAAgAAAAAAAAAAgAAAAAAQAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME>
[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-methylbut-3-enoxy(oxidanidyl)phosphoryl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-methylbut-3-enoxy(oxido)phosphoryl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
NUHSROFQTUXZQQ-UHFFFAOYSA-K

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
242.98235162

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9O7P2-3

> <PUBCHEM_MOLECULAR_WEIGHT>
243.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.98235162

> <PUBCHEM_TOTAL_CHARGE>
-3

> <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

$$$$