m1757
  Mrv1572012151520372D          

 54 55  0  0  1  0            999 V2000
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   16.4834   -4.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4057   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4763   -4.2071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8727   -3.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1583   -6.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   26.0544   -5.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1052   -5.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8350   -7.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1522   -7.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4113   -3.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4113   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6968   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6968   -4.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9824   -3.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9824   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6969   -2.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1112   -4.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1324   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182   -3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9900   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5618   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1335   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189   -6.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3048   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0201   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918   -5.6799    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
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M  END
> <DATABASE_ID>
M2MDB006747

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N3O16P2/c1-3-5-7-9-10-12-14-16-27(37)49-24(20-46-28(38)19-23(36)15-13-11-8-6-4-2)21-47-52(42,43)51-53(44,45)48-22-25-29(39)30(40)31(50-25)35-18-17-26(33)34-32(35)41/h17-18,23-25,29-31,36,39-40H,3-16,19-22H2,1-2H3,(H,42,43)(H,44,45)(H2,33,34,41)/t23?,24-,25-,29+,30?,31-/m1/s1

> <INCHI_KEY>
WFGXESJRVZISAW-WCNNHDROSA-N

> <FORMULA>
C32H57N3O16P2

> <MOLECULAR_WEIGHT>
801.761

> <EXACT_MASS>
801.321406763

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.43900862378236

> <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)-2-(decanoyloxy)-3-[(3-hydroxydecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.991114731666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8631673657139758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044173453

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553603594

> <JCHEM_POLAR_SURFACE_AREA>
283.49999999999994

> <JCHEM_REFRACTIVITY>
186.51400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(decanoyloxy)-3-[(3-hydroxydecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
