9903330
  -OEChem-12152013043D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.4332   -0.1349    1.4101 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.4064   -1.7052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    2.1934   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -2.3349    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    2.2624    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.3250    0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.5479    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.2120   -0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    0.8567   -0.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2173    0.7729   -1.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9750   -0.1088    0.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4486    0.8340    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2961   -1.5237   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.9732   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.1056    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -1.5271   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.6769   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.6105   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    1.5767   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    1.8640    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.2625    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.9746   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -1.5278   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.7701   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -1.5942   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -2.3370    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.5477   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -0.6677    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.1588   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  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 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  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 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1

> <INCHI_KEY>
NIDPJRZOVFIBQB-PXBUCIJWSA-N

> <FORMULA>
C9H12FN3O3S

> <MOLECULAR_WEIGHT>
261.27

> <EXACT_MASS>
261.058340595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001627162933691618

> <JCHEM_AVERAGE_POLARIZABILITY>
23.860275948628406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.5952946913333332

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091998151081613

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.200617246072694

> <JCHEM_PKA_STRONGEST_BASIC>
4.212308807812011

> <JCHEM_POLAR_SURFACE_AREA>
99.15

> <JCHEM_REFRACTIVITY>
59.2035

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$