
  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
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   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2553  -11.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6891  -12.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -13.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -12.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -13.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4346   -9.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -10.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4617  -10.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9454  -11.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706  -13.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -13.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4174   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -13.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705  -10.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6643   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0805  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8387   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0132   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7884   -8.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2098   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1201   -9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6815   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9628   -8.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3670   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6312   -8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1029   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6987   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9456   -9.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2774   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
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  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 11  1  0  0  0  0
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  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000543

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-VHTAIFHGSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.07527211141952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.9315375449663548

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.13520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
