Mrv1652310211603102D          

 27 28  0  0  1  0            999 V2000
    0.3020   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9744   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7590   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9744   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -4.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -2.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.4866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.2363    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  2  0  0  0  0
 18 14  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12906

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)/t11-,13-,15-/m1/s1

> <INCHI_KEY>
MEOYFIHNRBNEPI-UXIGCNINSA-N

> <FORMULA>
C17H25F2N3O5

> <MOLECULAR_WEIGHT>
389.4

> <EXACT_MASS>
389.176227243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29726826497077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-propylpentanamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.4866987963333331

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.737189199687782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.116738113935384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.401014164223

> <JCHEM_POLAR_SURFACE_AREA>
111.46000000000001

> <JCHEM_REFRACTIVITY>
90.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-propylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12906

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2334737

$$$$