m1793
  Mrv1572012151520412D          

 65 67  0  0  1  0            999 V2000
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    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5931   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006783

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H77N3O16P2/c1-3-5-7-9-10-11-12-15-19-23-34(47)28-39(49)57-29-35(60-38(48)24-20-16-13-14-18-22-33-27-32(33)21-17-8-6-4-2)30-58-63(53,54)62-64(55,56)59-31-36-40(50)41(51)42(61-36)46-26-25-37(44)45-43(46)52/h25-26,32-36,40-42,47,50-51H,3-24,27-31H2,1-2H3,(H,53,54)(H,55,56)(H2,44,45,52)/t32?,33?,34?,35-,36-,40+,41?,42-/m1/s1

> <INCHI_KEY>
RLVGFLQWGVDJQP-ZILQXWABSA-N

> <FORMULA>
C43H77N3O16P2

> <MOLECULAR_WEIGHT>
954.042

> <EXACT_MASS>
953.477907407

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.25093640976331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.102545006666668

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8631673657139758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044173453

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553603594

> <JCHEM_POLAR_SURFACE_AREA>
283.49999999999994

> <JCHEM_REFRACTIVITY>
235.21800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
