
  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
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    6.2849   -7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1380   -5.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3373  -10.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0828   -6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3800   -6.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5936   -8.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0484   -6.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -9.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422  -10.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187   -6.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125   -6.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083   -6.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4366   -5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1897   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7683   -5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580   -5.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0152   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   -5.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6110   -5.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5938   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   -6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9256   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  8  1  0  0  0  0
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  3 14  1  0  0  0  0
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 30  6  1  6  0  0  0
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 16 40  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000535

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCC(=O)CC(=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/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
AZCVXMAPLHSIKY-BOJFXZHGSA-N

> <FORMULA>
C31H52N7O18P3S

> <MOLECULAR_WEIGHT>
935.767

> <EXACT_MASS>
935.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.79199249983307

> <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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.8299777323679947

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
209.73510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
