5790
  -OEChem-10051719123D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.4203   -2.4243    0.3137 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.1778   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    1.6395    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.8499   -0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.7961   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.5123    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.5874   -0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.1490   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.6066    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9367    0.9034   -0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6331    1.1110    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.5222   -0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5626   -1.8674    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.5989   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.7412   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.1346    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -0.1620    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.2855    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    1.7944   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.5015    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    2.1578    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.6042   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.8613    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.1582    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.3641    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.4935    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.8595   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -3.6985   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  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 10  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 27  1  0  0  0  0
  9 11  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 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00322

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.1924

> <EXACT_MASS>
246.065199677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07701125512411913

> <JCHEM_AVERAGE_POLARIZABILITY>
20.949961641295644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3151611686666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907877654313866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078643056854242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835982375358

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
51.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$