
  Mrv0541 10231213042D          

 79 81  0  0  0  0            999 V2000
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    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
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   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2919   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 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  END
> <DATABASE_ID>
M2MDB001047

> <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)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
KOJCFMYSTWNMQW-RUAJDYCTSA-N

> <FORMULA>
C43H77N3O20P2

> <MOLECULAR_WEIGHT>
1018.0271

> <EXACT_MASS>
1017.457564943

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
105.99287682013257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-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-hydroxytetradecanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
5.063547259333331

> <ALOGPS_LOGS>
-3.70

> <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>
353.9200000000001

> <JCHEM_REFRACTIVITY>
241.0588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-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-hydroxytetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
