91800100
  -OEChem-11061912513D

 27 28  0     1  0  0  0  0  0999 V2000
    3.0714    0.9485   -0.7772 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7651   -2.5297   -0.4530 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -0.3560    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.0326   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.9516    0.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5596    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.3987    0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.0092    0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.5902   -0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.7577    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2764    1.0736   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.0265    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013   -1.2944    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -0.9130   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    1.3848    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.2719   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.2317   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.5997    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.3304   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.0682   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.6309    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.9713   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.8343    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.6460   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.7823    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.5461   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    0.0980   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  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  2  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  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 24  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17-/m0/s1

> <INCHI_KEY>
DMOMZPWPIDCLMB-CRRVBNTOSA-N

> <FORMULA>
C8H10FN3O4S

> <MOLECULAR_WEIGHT>
263.24

> <EXACT_MASS>
263.037605151

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.694058451960956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.2708213906666663

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68184151471832

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.010262300307126

> <JCHEM_PKA_STRONGEST_BASIC>
1.4213889745737496

> <JCHEM_POLAR_SURFACE_AREA>
105.22

> <JCHEM_REFRACTIVITY>
56.325500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$