
  Mrv0541 08131209272D          

 64 66  0  0  0  0            999 V2000
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   -3.0647   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9784   23.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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 17  1  1  0  0  0  0
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 29 64  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000956

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

> <INCHI_KEY>
LPMIXVANMSEERY-YUXRTGJASA-N

> <FORMULA>
C30H48N7O18P3S

> <MOLECULAR_WEIGHT>
919.725

> <EXACT_MASS>
919.198937993

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.5499945765118

> <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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-3.1986878015534863

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332589848110352

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251641134169536

> <JCHEM_PKA_STRONGEST_BASIC>
4.792636079701258

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
206.97510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-3-oxo-6-octenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
