m1818
  Mrv1572012151520442D          

 66 68  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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   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
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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
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   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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   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0213   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -6.0931    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
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
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 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 24 26  2  0  0  0  0
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 28 29  2  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006808

> <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)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H79N3O15P2/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-40(49)58-32-37(61-41(50)28-24-20-17-18-22-26-36-31-35(36)25-21-8-6-4-2)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-30-29-39(46)47-45(48)53/h11-12,29-30,35-38,42-44,51-52H,3-10,13-28,31-34H2,1-2H3,(H,54,55)(H,56,57)(H2,46,47,53)/b12-11-/t35?,36?,37-,38-,42+,43?,44-/m1/s1

> <INCHI_KEY>
OOOXSKGZAUTLAG-OXXAUCNKSA-N

> <FORMULA>
C45H79N3O15P2

> <MOLECULAR_WEIGHT>
964.081

> <EXACT_MASS>
963.498642852

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
103.9461346692595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
8.860571747000002

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
244.02110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-03 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-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
