
  Mrv0541 02231218552D          

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   -2.4260   -5.3631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3674   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8332   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2395   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3808   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3808   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4729   -5.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6916   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  2  3  1  0  0  0  0
 30 31  2  0  0  0  0
 12 49  1  0  0  0  0
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 18 13  1  0  0  0  0
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  1 10  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 17  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 12  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 22  1  0  0  0  0
 11 13  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000251

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

> <INCHI_KEY>
IKKLDISSULFFQO-DJMILUHSSA-N

> <FORMULA>
C40H68O7P2

> <MOLECULAR_WEIGHT>
722.9112

> <EXACT_MASS>
722.444027554

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.26483405216398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
11.915304435666666

> <ALOGPS_LOGS>
-6.29

> <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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
215.74350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octaprenyl pyrophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
