
  Mrv0541 10101207452D          

 68 69  0  0  1  0            999 V2000
   -2.4560   -4.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3780   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -4.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -5.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -4.8930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3430   -4.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -4.5091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7998   -4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4102   -2.7472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -2.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -3.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5244   -3.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4988   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9724   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4517   -1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8769   -5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9229   -0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170   -0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2468   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4169   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0951   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -5.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7596   -5.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -5.5711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0406   -6.3498    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
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  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
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  9 67  1  0  0  0  0
 67 68  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001599

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=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)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1

> <INCHI_KEY>
KISJWPWNABZPGN-RUNXRXMXSA-N

> <FORMULA>
C48H85N3O15P2

> <MOLECULAR_WEIGHT>
1006.1471

> <EXACT_MASS>
1005.545592089

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
109.14969296589297

> <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[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.336810190708526

> <ALOGPS_LOGS>
-5.54

> <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>
260.84770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-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[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
