
  Mrv0541 08131209262D          

 61 63  0  0  0  0            999 V2000
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   -3.6459   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
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 18  8  1  0  0  0  0
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 29 24  1  0  0  0  0
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 55 52  1  0  0  0  0
 56 11  1  0  0  0  0
 56 19  1  0  0  0  0
 17 57  1  6  0  0  0
 21 58  1  1  0  0  0
 22 59  1  1  0  0  0
 60 23  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000953

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
BEYYLHUMFMWPLH-AXEMQUGESA-N

> <FORMULA>
C28H46N7O17P3S

> <MOLECULAR_WEIGHT>
877.688

> <EXACT_MASS>
877.188373307

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93036652718018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.681509363186936

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.884506580266451

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206624059237599

> <JCHEM_PKA_STRONGEST_BASIC>
4.959393156773976

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
197.0799000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylhex-4-enoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
