647
  -OEChem-04192416502D

 26 25  0     1  0  0  0  0  0999 V2000
    6.3301   -0.2685    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2685    0.0000 C   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
    3.7320   -0.7685    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
    2.8660    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3885    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
    3.4860    0.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADACggAICAAAAARCAQiBCAIAAAAAAAAAACAAAAAAABAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbut-2-enyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
CBIDRCWHNCKSTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
246.00582671

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.09

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.00582671

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$