73115
  -OEChem-10061700073D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.0623    0.2594    1.8368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.2565   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.7116   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -2.8421   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.7617   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.4592    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    0.5552   -0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.1451   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    0.6480    0.5634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8474    0.8474   -0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5665    1.0833    0.8797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7709   -0.4899   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7105   -1.8594    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.7629   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    1.5737   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.1697    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.1523    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -2.5932    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    0.3525    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.7158   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    2.1148    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -0.4925   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -2.0783    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.9487    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.9164   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.5005    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.8624   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.6350   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.6900    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -2.9500   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -3.2556    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 15  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 15  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 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1

> <INCHI_KEY>
GBBJCSTXCAQSSJ-XQXXSGGOSA-N

> <FORMULA>
C10H13FN2O5

> <MOLECULAR_WEIGHT>
260.221

> <EXACT_MASS>
260.08084969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.200590855129636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.1285998783333329

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736995396828615

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.104350675704374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9805440359948054

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
55.23060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$