
  Mrv0541 02231219492D          

 60 62  0  0  1  0            999 V2000
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   14.6139  -11.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7039  -10.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301  -12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290  -14.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7884  -11.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0699  -10.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4913  -10.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6485  -10.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   28.1596  -10.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8057  -11.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000534

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H54N7O18P3S/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/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24?,25-,26-,30+/m0/s1

> <INCHI_KEY>
HIVSMYZAMUNFKZ-WQUYVQPTSA-N

> <FORMULA>
C31H54N7O18P3S

> <MOLECULAR_WEIGHT>
937.783

> <EXACT_MASS>
937.245888185

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
87.90275659221489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-4.393505434966355

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
210.55740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxydecanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
