9427
  -OEChem-10051719393D

 29 30  0     1  0  0  0  0  0999 V2000
    2.6557   -2.3798   -0.4728 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.5015    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    2.2895   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.2978    0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -3.1579    0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    2.6870    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.3643   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.4593    0.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.1677    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.9228   -0.8315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9928    0.3728   -0.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8850    0.6778    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6713   -0.8389    0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4007   -2.1004   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    1.5229    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -0.8273   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.1304   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.0971   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    0.3607   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.1534   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    1.5105    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -1.0345    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.9881   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -2.3780   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    2.5899   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720    1.4250    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -1.6206   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    1.9173    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.9533   -0.1183 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>
DB01629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)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)/t4-,5-,6-,8-/m1/s1

> <INCHI_KEY>
FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <FORMULA>
C9H11FN2O6

> <MOLECULAR_WEIGHT>
262.1918

> <EXACT_MASS>
262.060114299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07774302418388868

> <JCHEM_AVERAGE_POLARIZABILITY>
21.921241391694256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-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>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.768499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$