1821
  -OEChem-01192323053D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5654   -2.4292    1.0438 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.5741   -0.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    2.6750    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.6864    1.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -2.6047   -1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    2.3591   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.6945    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.3446   -0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.8393   -0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.2604    0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7757    0.7125    0.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7082    0.6454   -0.5740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5139   -0.6925    0.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7048   -1.3046   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.2617   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.8752    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -1.2455    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.3641    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    0.9679    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    1.2965   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.2991   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.3613    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -0.7151   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.3808   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    2.9439   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.6012    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.5447    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    1.4837   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -2.9719   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  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 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)

> <INCHI_KEY>
FHIDNBAQOFJWCA-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O6

> <MOLECULAR_WEIGHT>
262.193

> <EXACT_MASS>
262.060114245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07774302418388868

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2488604730746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.2157992316666664

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619455183186338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074206157117867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299648796752

> <JCHEM_POLAR_SURFACE_AREA>
119.33000000000001

> <JCHEM_REFRACTIVITY>
52.768499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$