515328
  -OEChem-02012014563D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.4999   -2.4176    0.3246 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.1848   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    1.6940    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.8348   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    2.7145   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    0.5267   -0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.1601   -0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4436    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.6424    0.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6187    1.1096    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.8798   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8255   -0.4950   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6276   -1.8442    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.7962    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    1.5299   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.1497    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -0.0912    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.3380    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.4892    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.1554    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    1.7695   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.5569   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -1.8568    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -2.1102    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    2.4221    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.5529    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -3.6851   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.4075    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.2570    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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 19  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
M  END
> <DATABASE_ID>
DB12957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1F)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
IDYKCXHJJGMAEV-RRKCRQDMSA-N

> <FORMULA>
C9H12FN3O4

> <MOLECULAR_WEIGHT>
245.2077

> <EXACT_MASS>
245.081184092

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.921338959613649e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72951925585943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.697436311333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78750041245096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894892536705333

> <JCHEM_PKA_STRONGEST_BASIC>
1.7828271207630626

> <JCHEM_POLAR_SURFACE_AREA>
108.38

> <JCHEM_REFRACTIVITY>
53.237

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$