m1760
  Mrv1572012151520372D          

 59 61  0  0  1  0            999 V2000
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   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4196   -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
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   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0213   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006750

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H65N3O16P2/c1-3-5-7-9-13-17-28(41)22-33(43)51-23-29(54-32(42)18-14-11-8-10-12-16-27-21-26(27)15-6-4-2)24-52-57(47,48)56-58(49,50)53-25-30-34(44)35(45)36(55-30)40-20-19-31(38)39-37(40)46/h19-20,26-30,34-36,41,44-45H,3-18,21-25H2,1-2H3,(H,47,48)(H,49,50)(H2,38,39,46)/t26?,27?,28?,29-,30-,34+,35?,36-/m1/s1

> <INCHI_KEY>
HHSHASSKSBVYFZ-ATQZJFJKSA-N

> <FORMULA>
C37H65N3O16P2

> <MOLECULAR_WEIGHT>
869.88

> <EXACT_MASS>
869.384007021

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.86496396807294

> <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-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.435133016666665

> <ALOGPS_LOGS>
-3.70

> <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>
207.61200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 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-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
