m1816
  Mrv1572012151520442D          

 64 65  0  0  1  0            999 V2000
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   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7354   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 23  1  0  0  0  0
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 16 22  1  1  0  0  0
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 20 23  1  1  0  0  0
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 24 25  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006806

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H75N3O16P2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-37(47)56-30-34(59-38(48)29-33(46)25-23-21-19-17-12-10-8-6-4-2)31-57-62(52,53)61-63(54,55)58-32-35-39(49)40(50)41(60-35)45-28-27-36(43)44-42(45)51/h13-14,27-28,33-35,39-41,46,49-50H,3-12,15-26,29-32H2,1-2H3,(H,52,53)(H,54,55)(H2,43,44,51)/b14-13-/t33?,34-,35-,39+,40?,41-/m1/s1

> <INCHI_KEY>
UBCDYBCFOHXAEX-ZNYGMYFQSA-N

> <FORMULA>
C42H75N3O16P2

> <MOLECULAR_WEIGHT>
940.015

> <EXACT_MASS>
939.462257343

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.51260021598878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
7.074879725000002

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.86316736556578

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044367964

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553457885

> <JCHEM_POLAR_SURFACE_AREA>
283.5

> <JCHEM_REFRACTIVITY>
233.6406

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
