GPP
  Mrv0541 02231216172D          

 19 18  0  0  0  0            999 V2000
    0.1594   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.6260    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1758   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008   -0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.6260    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -2.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 12  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000324

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O

> <INCHI_IDENTIFIER>
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+

> <INCHI_KEY>
GVVPGTZRZFNKDS-JXMROGBWSA-N

> <FORMULA>
C10H20O7P2

> <MOLECULAR_WEIGHT>
314.2091

> <EXACT_MASS>
314.068426018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.517548603408983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9570187856666668

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
72.92789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
