Mrv1652306031608282D          

 31 32  0  0  0  0            999 V2000
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3034    3.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4670    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5583    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5532    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    2.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133    1.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  4  0  0  0
 22 19  2  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 30 14  1  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044688

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCOC(O)=NC1=NC(=O)N(C=C1F)C1OC(C)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)

> <INCHI_KEY>
WMJHGZFQHPCWQZ-UHFFFAOYSA-N

> <FORMULA>
C19H26FN3O8

> <MOLECULAR_WEIGHT>
443.428

> <EXACT_MASS>
443.170392972

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52657501769009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[3,4-bis(acetyloxy)-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}(pentyloxy)carboximidic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.051021005333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2596095757235157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2396643289046243

> <JCHEM_POLAR_SURFACE_AREA>
136.32000000000002

> <JCHEM_REFRACTIVITY>
101.8396

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3,4-bis(acetyloxy)-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}pentyloxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine

> <CAS>
162204-20-8

$$$$