
  Mrv0541 10101207442D          

 64 65  0  0  1  0            999 V2000
   -3.9627   -3.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -3.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1756   -2.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -3.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2772   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.3546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1661   -1.9400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0824   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9152    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0185   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7688   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0266   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6956   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1171   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2714   -4.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -4.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4373   -5.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
 23 43  1  1  0  0  0
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 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 11 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
  9 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001597

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/b15-13-,16-14-/t36-,37-,41-,42-,43-/m1/s1

> <INCHI_KEY>
LBKBJHVQQNUXGQ-ATKZGQRLSA-N

> <FORMULA>
C44H77N3O15P2

> <MOLECULAR_WEIGHT>
950.0408

> <EXACT_MASS>
949.482991833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.26860829933635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
8.558535604971427

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
242.44370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
