469717
  -OEChem-10061700053D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.8529    2.5198    0.6883 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.5891   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.7444   -1.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -2.6182   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.6723    0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.8200   -0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.0315   -0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.2916    0.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9854   -0.0459   -0.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5889   -1.1562    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.4490    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.4614   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.6485    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -1.4344   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    1.2358    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.4352   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -2.3409   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.5075   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.5797    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.2124    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    1.9175    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.9634    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.1964    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    1.3576   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    0.5114   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.0032    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  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  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1F)[C@H]1O[C@@H](CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1

> <INCHI_KEY>
HSBKFSPNDWWPSL-VDTYLAMSSA-N

> <FORMULA>
C9H10FN3O3

> <MOLECULAR_WEIGHT>
227.195

> <EXACT_MASS>
227.070619357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.05834411812914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.810188817

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.681463595946166

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63081945273074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960262663964256

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
53.1413

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elvucitabine

> <JCHEM_VEBER_RULE>
0

$$$$