m13
  Mrv1572012151513422D          

 73 74  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
   21.8727   -4.1776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8727   -5.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1986   -4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
    9.5618   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.8803   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -4.1580    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
   12.0515   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -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
 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  2  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  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000734

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49+,50?,51-/m1/s1

> <INCHI_KEY>
DLHOGIVUAZAHPZ-ZDAJIRAHSA-N

> <FORMULA>
C52H83N3O15P2

> <MOLECULAR_WEIGHT>
1052.19

> <EXACT_MASS>
1051.529942981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.50026909650042

> <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)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
10.579847502000002

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271625553609485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662209938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0319898982174579

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
284.83469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
