Mrv1652310201623152D          

 28 29  0  0  1  0            999 V2000
    0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -4.1831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9909   -3.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979   -3.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2104   -3.9056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6583   -4.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -4.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -4.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -2.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  6  0  0  0
 10 22  1  1  0  0  0
  9 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12045

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1

> <INCHI_KEY>
MLESJYFEMSJZLZ-MAAOGQSESA-N

> <FORMULA>
C18H26FN3O6

> <MOLECULAR_WEIGHT>
399.419

> <EXACT_MASS>
399.180563732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.680005577315086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.7434462293333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.216979849202144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27535080250403887

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
94.19669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12045

> <SECONDARY_ACCESSION_NUMBERS>
DB05193

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mericitabine

> <SYNONYMS>
Mericitabine

$$$$