18343
  -OEChem-02012015063D

 28 29  0     1  0  0  0  0  0999 V2000
    2.7792    2.3138    0.3405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    0.7843   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -1.8418    1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -0.7258   -0.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -2.6257   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    0.1153    0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.3302   -0.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.2609   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.5080    0.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1233    0.1624    0.4720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0499   -0.4138   -0.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6714    1.2838   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2789    2.5548    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -1.4878   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.9189   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.0994    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -0.0386    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    0.0498    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    0.4923    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.2659   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.5204   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.3628    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    3.2703   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    3.0257    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -2.2294    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.9464   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    1.7840   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -2.0792   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  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 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
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1

> <INCHI_KEY>
ZWAOHEXOSAUJHY-ZIYNGMLESA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.1924

> <EXACT_MASS>
246.065199677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07774199234887937

> <JCHEM_AVERAGE_POLARIZABILITY>
20.986521742730226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.1688892649999998

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65748522962968

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074210785214104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6273636606527755

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
51.2248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$