24769759
  -OEChem-12222114143D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.0631    0.7268    2.1467 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.2899   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    2.1805    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.5788    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.2168   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.2847   -0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -0.3116   -0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.5180   -0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.4750   -1.4485 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1049   -1.2257   -0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -0.6246   -2.5792 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.1174   -0.2013    0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895    1.1573    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4994    1.4025    1.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755    0.7844   -0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9892   -1.3744    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.0057    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    1.0666   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.5509    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.6996   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.1571    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.4525    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.5132   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -1.3484    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.3859    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    3.0237    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.5931    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -3.3105    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.5561    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.6803   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903   -2.1668    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  2  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
DB16407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN6O4/c10-5-6(18)9(3-17,14-15-12)20-7(5)16-2-1-4(11)13-8(16)19/h1-2,5-7,17-18H,3H2,(H2,11,13,19)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
KTOLOIKYVCHRJW-XZMZPDFPSA-N

> <FORMULA>
C9H11FN6O4

> <MOLECULAR_WEIGHT>
286.223

> <EXACT_MASS>
286.082581021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003252018471738

> <JCHEM_AVERAGE_POLARIZABILITY>
24.307235416848773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.275765121

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.828020466950644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.035423485769169

> <JCHEM_PKA_STRONGEST_BASIC>
3.776594718228375

> <JCHEM_POLAR_SURFACE_AREA>
137.81

> <JCHEM_REFRACTIVITY>
60.61249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$