m1770
  Mrv1572012151520382D          

 56 57  0  0  1  0            999 V2000
   17.4446   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4834   -4.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5222   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4057   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609   -4.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333   -5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3202   -5.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   -4.2071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   -5.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8022   -4.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   -3.1856    0.0000 O   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
   26.8299   -6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7364   -5.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
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    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
    6.7053   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -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
   13.5906   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8765   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624   -6.0930    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
  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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 18 19  1  0  0  0  0
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 21 17  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006760

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCC)(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/C34H61N3O16P2/c1-3-5-7-9-11-13-15-17-25(38)21-30(40)48-22-26(51-29(39)18-16-14-12-10-8-6-4-2)23-49-54(44,45)53-55(46,47)50-24-27-31(41)32(42)33(52-27)37-20-19-28(35)36-34(37)43/h19-20,25-27,31-33,38,41-42H,3-18,21-24H2,1-2H3,(H,44,45)(H,46,47)(H2,35,36,43)/t25?,26-,27-,31+,32?,33-/m1/s1

> <INCHI_KEY>
CLWGPUNXUZUFMR-JVRWHGMMSA-N

> <FORMULA>
C34H61N3O16P2

> <MOLECULAR_WEIGHT>
829.815

> <EXACT_MASS>
829.352706892

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.75944707597733

> <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-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.880252061666666

> <ALOGPS_LOGS>
-3.38

> <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>
195.71600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-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-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
