m1842
  Mrv1572012151520472D          

 70 72  0  0  1  0            999 V2000
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   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4496   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1648   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006832

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H87N3O15P2/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-27-31-44(53)62-36-41(65-45(54)32-28-24-21-18-19-22-26-30-40-35-39(40)29-25-8-6-4-2)37-63-68(58,59)67-69(60,61)64-38-42-46(55)47(56)48(66-42)52-34-33-43(50)51-49(52)57/h13-14,33-34,39-42,46-48,55-56H,3-12,15-32,35-38H2,1-2H3,(H,58,59)(H,60,61)(H2,50,51,57)/b14-13-/t39?,40?,41-,42-,46+,47?,48-/m1/s1

> <INCHI_KEY>
SCZZKSFNOKUEAV-YCRGYGRYSA-N

> <FORMULA>
C49H87N3O15P2

> <MOLECULAR_WEIGHT>
1020.189

> <EXACT_MASS>
1019.561243109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
112.67874354121632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
10.638846407000003

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
262.4251

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
