m1821
  Mrv1572012151520442D          

 68 70  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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    2.1648   -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>
M2MDB006811

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC1CC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H83N3O15P2/c1-3-5-7-9-10-11-12-13-14-15-16-21-25-29-42(51)60-34-39(63-43(52)30-26-22-18-17-20-24-28-38-33-37(38)27-23-19-8-6-4-2)35-61-66(56,57)65-67(58,59)62-36-40-44(53)45(54)46(64-40)50-32-31-41(48)49-47(50)55/h11-12,31-32,37-40,44-46,53-54H,3-10,13-30,33-36H2,1-2H3,(H,56,57)(H,58,59)(H2,48,49,55)/b12-11-/t37?,38?,39-,40-,44+,45?,46-/m1/s1

> <INCHI_KEY>
NSQNFEFARGJCMO-QBPSIKBQSA-N

> <FORMULA>
C47H83N3O15P2

> <MOLECULAR_WEIGHT>
992.135

> <EXACT_MASS>
991.529942981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.72674573479819

> <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-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
9.749709077000004

> <ALOGPS_LOGS>
-5.39

> <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>
253.22310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
