445713
  -OEChem-11071815563D

 52 51  0     1  0  0  0  0  0999 V2000
    2.6343   -1.3772   -0.2394 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6647    0.5375    0.6905 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.3092   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.4736   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -2.0244   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.3812    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.4402    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.9489   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    1.6866    1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.8989   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.3822   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -0.3636    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.7325    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.7471    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -1.7847    1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.2685   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328    0.6678    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -2.0844    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.8020   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    1.6617   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -2.4478   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.6926   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.6068   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.7331   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    2.6337   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    3.7289    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6442    4.1961   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.2260    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -0.2599    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.7741    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.4898    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.9625    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    0.3001    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    1.6436   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -0.0067   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8379    2.2686    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    2.3938   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    1.3549   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    0.8006   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.2137   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.0931   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  8  1  0  0  0  0
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  3 22  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWFJDQUYCIWHTN-YFVJMOTDSA-N/SDF?record_type=3d

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <FORMULA>
C15H28O7P2

> <MOLECULAR_WEIGHT>
382.33

> <EXACT_MASS>
382.131027238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94192720134606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
96.73049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$