11646777
  -OEChem-10051722553D

 52 53  0     1  0  0  0  0  0999 V2000
    2.8566    2.2080    0.4260 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    1.7219   -0.4939 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.0405   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.7363    1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -3.3645    0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    1.8856   -2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -0.5251    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.2410   -0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    0.1100   -0.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.0320   -1.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.2552    1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    1.1915    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.2826   -0.9865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3776   -0.9893    0.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2414   -2.2667    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -0.2828    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    1.1334    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.3092   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6364    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    1.0978   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.2485    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    2.1884    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -2.7340   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.1967   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.7204    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    3.5656    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -3.7288   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.0849    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.5673   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.9088    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -2.4443    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -2.2367    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.5928    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    1.5959    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.4732   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326    1.0785    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.0391   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731   -1.2854   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -1.3056    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    1.9095    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    2.2443    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -2.7860   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -3.0274    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.5086    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -4.1660    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.5392   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    3.5656    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    4.3041    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    3.8852    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -3.4817   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -4.7393   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEOYFIHNRBNEPI-UXIGCNINSA-N/SDF?record_type=3d

> <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

$$$$