
  Mrv0541 05311207132D          

 64 66  0  0  0  0            999 V2000
    5.8617   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5711    8.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8935    9.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8999    9.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    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  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  6  0  0  0
 21 12  1  0  0  0  0
 11 22  1  4  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
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 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
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 32 27  1  0  0  0  0
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 34 29  2  0  0  0  0
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 53 30  1  0  0  0  0
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 59 15  1  0  0  0  0
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 20 60  1  1  0  0  0
 24 61  1  1  0  0  0
 25 62  1  1  0  0  0
 63 26  1  0  0  0  0
 30 64  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001410

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C=CC=CCCCCC)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/C31H50N7O17P3S/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/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24+,25+,26?,30-/m0/s1

> <INCHI_KEY>
FASAKYLWSRDQOH-KIRVJFPLSA-N

> <FORMULA>
C31H50N7O17P3S

> <MOLECULAR_WEIGHT>
917.752

> <EXACT_MASS>
917.219673435

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76538508061715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-1.6544703051719534

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332601402758688

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251642380032242

> <JCHEM_PKA_STRONGEST_BASIC>
4.793667712948118

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
212.29520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
