
  Mrv0541 10101211182D          

 79 81  0  0  0  0            999 V2000
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3221   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9865   -6.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2427   -8.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1426   -5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9964   -9.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5484   -8.6869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1359   -7.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2919   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6275   -6.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4715   -7.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4781   -4.9578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1679  -10.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3689   -8.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6387   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3289   -8.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -8.1395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5650   -9.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5715  -10.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8440   -9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9598   -7.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  1  0  0  0
 32 28  1  1  0  0  0
 33 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 37 32  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 44 34  2  0  0  0  0
 36 44  1  6  0  0  0
 45 33  2  0  0  0  0
 45 43  1  0  0  0  0
 46 24  1  0  0  0  0
 41 46  1  1  0  0  0
 46 43  1  0  0  0  0
 47 27  1  0  0  0  0
 29 48  1  1  0  0  0
 30 49  1  6  0  0  0
 50 33  1  0  0  0  0
 34 51  1  4  0  0  0
 52 35  2  0  0  0  0
 37 53  1  6  0  0  0
 38 54  1  6  0  0  0
 39 55  1  6  0  0  0
 56 43  2  0  0  0  0
 61 28  1  0  0  0  0
 62 32  1  0  0  0  0
 62 41  1  0  0  0  0
 63 31  1  0  0  0  0
 63 42  1  0  0  0  0
 64 35  1  0  0  0  0
 40 64  1  1  0  0  0
 42 65  1  6  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 66  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 65  1  0  0  0  0
 68 66  1  0  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 40 77  1  6  0  0  0
 41 78  1  6  0  0  0
 42 79  1  1  0  0  0
M  CHG  2  50  -1  51  -1
M  END
> <DATABASE_ID>
M2MDB003524

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
KOJCFMYSTWNMQW-RUAJDYCTSA-L

> <FORMULA>
C43H75N3O20P2

> <MOLECULAR_WEIGHT>
1016.0112

> <EXACT_MASS>
1015.441914879

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
105.07246000175431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
5.063547259333331

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.15744599648484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7346337604740985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573576101780363

> <JCHEM_POLAR_SURFACE_AREA>
359.5800000000001

> <JCHEM_REFRACTIVITY>
262.1594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]-3-hydroxytetradecanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
