
  Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    0.9826   17.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   17.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   16.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   17.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   18.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   17.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   17.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513   16.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   17.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3195   16.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   15.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   15.4929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   16.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   14.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   15.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   14.2554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   13.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   13.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   12.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1774   11.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   11.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   10.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   10.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   17.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1319   18.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   18.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3762   18.8886    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001601

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC\C=C/CCCCCC(=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)CCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1

> <INCHI_KEY>
VDJIEKQUDMPHPA-BJJNMLJPSA-N

> <FORMULA>
C40H69N3O15P2

> <MOLECULAR_WEIGHT>
893.9345

> <EXACT_MASS>
893.420391577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.13001414276218

> <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[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
6.780261060808205

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.859045346136706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626395

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
224.03970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 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[(7Z)-tetradec-7-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
