
  Mrv0541 08131209182D          

 70 72  0  0  0  0            999 V2000
   -4.6505   18.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   23.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   23.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   18.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   18.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   18.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   18.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   18.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   18.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   18.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   19.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   20.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   20.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   22.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   22.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   22.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   22.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   27.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   24.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   30.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263   30.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100   28.3194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   22.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   21.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320   31.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157   28.5969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9637   27.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   22.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0856   31.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2457   30.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   22.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032   29.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3521   23.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719   32.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   22.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   22.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531   30.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132   29.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783   31.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4388   30.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   21.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   20.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3362   28.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   22.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   21.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   27.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741   26.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   26.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   25.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   27.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   25.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   25.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   27.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   24.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   29.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352   27.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   26.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5221   26.6248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810   26.6694    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   25.4319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   22.1319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   17.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   18.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   19.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   21.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   27.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114   27.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   27.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   22.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271   29.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 22 18  1  1  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 27 22  1  0  0  0  0
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 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 26  1  0  0  0  0
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 33  3  1  0  0  0  0
 33 19  1  0  0  0  0
 33 28  1  0  0  0  0
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 37 20  2  0  0  0  0
 37 29  1  0  0  0  0
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 39 25  1  0  0  0  0
 40 21  1  0  0  0  0
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 28 44  1  6  0  0  0
 45 31  1  0  0  0  0
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 58 47  1  0  0  0  0
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 61 17  1  0  0  0  0
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 63 10  1  0  0  0  0
 64 12  1  0  0  0  0
 65 13  1  0  0  0  0
 22 66  1  6  0  0  0
 26 67  1  1  0  0  0
 68 27  1  0  0  0  0
 28 69  1  6  0  0  0
 32 70  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000812

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC\C([H])=C(\[H])C\C([H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])C1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b10-9-,13-12+/t22-,26-,27?,28+,32-/m1/s1

> <INCHI_KEY>
ZSJRXHRCABOSNC-HWRLQOPASA-N

> <FORMULA>
C33H54N7O17P3S

> <MOLECULAR_WEIGHT>
945.805

> <EXACT_MASS>
945.250973563

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
89.31766999563963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,5Z)-dodeca-2,5-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
-0.7653328639760412

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6778899969187138

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251642490120661

> <JCHEM_PKA_STRONGEST_BASIC>
4.793759766901639

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
221.49720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,5Z)-dodeca-2,5-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
