CDP-DG(12:0/15:1(9Z))
  Mrv1652306201616452D          

 60 61  0  0  1  0            999 V2000
   17.4448   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4836   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5224   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4059   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5611   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7335   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3204   -5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4766   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4766   -5.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8025   -4.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4766   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8729   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8729   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1989   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8729   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1586   -6.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8302   -6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7367   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0547   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1055   -5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8353   -7.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1525   -7.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1014   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4116   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4116   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6971   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6971   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9827   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9827   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6972   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1116   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467   -3.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1326   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7043   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -4.1581    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
   15.0191   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0191   -6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5908   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8767   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   -5.6800    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
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  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  2  0  0  0  0
 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
M  END
> <DATABASE_ID>
YMDB12106

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H69N3O15P2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-35(44)55-31(28-52-34(43)24-22-20-18-16-12-10-8-6-4-2)29-53-58(48,49)57-59(50,51)54-30-32-36(45)37(46)38(56-32)42-27-26-33(40)41-39(42)47/h11,13,26-27,31-32,36-38,45-46H,3-10,12,14-25,28-30H2,1-2H3,(H,48,49)(H,50,51)(H2,40,41,47)/b13-11-/t31-,32-,36+,37?,38-/m1/s1

> <INCHI_KEY>
HWAUZPNGINIYJA-AYBXMSTPSA-N

> <FORMULA>
C39H69N3O15P2

> <MOLECULAR_WEIGHT>
881.935

> <EXACT_MASS>
881.42039253

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.55234588122599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
6.971984797

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
218.32210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB12106

> <GENERIC_NAME>
CDP-DG(12:0/15:1(9Z))

$$$$