3007908
  -OEChem-10051722573D

 28 29  0     1  0  0  0  0  0999 V2000
    0.9033    0.3152    1.8338 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.3229   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.8935   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -2.7831   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    2.4168   -0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -1.0484    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    0.2990   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    0.6901   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    0.7942    0.5191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3237    1.1185    0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6174    0.7344   -0.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6667   -0.4047   -0.4185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7349   -1.7397    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.2233   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -1.0332    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.5266    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -0.6264    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.5820    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.5750   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    2.1568    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.3754   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -1.8548    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -1.8453    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    1.6296   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.7024    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    1.3373   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.5702    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.6229   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8-/m1/s1

> <INCHI_KEY>
UIYWFOZZIZEEKJ-PXBUCIJWSA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.194

> <EXACT_MASS>
246.065199625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04859291441744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.5241503676666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73653356042107

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.850250725600388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9805440350358383

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
50.87350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$