445995
  -OEChem-05302104242D

 39 38  0     1  0  0  0  0  0999 V2000
    9.7942   -0.1415    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -0.1415    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163    1.2615    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 17  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADACggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgABAIAAQAAEAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
GVVPGTZRZFNKDS-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
314.06842697

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.21

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.06842697

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$
