Mrv1909 02012020062D          

 17 18  0  0  0  0            999 V2000
   -0.0132    0.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.9453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6440   -1.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0132   -0.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6703   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9070   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.8139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  1  0  0  0
  3  2  1  0  0  0  0
 15  2  2  0  0  0  0
  6  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
 17  5  1  0  0  0  0
 16  6  2  0  0  0  0
 11  7  1  0  0  0  0
  8  7  1  0  0  0  0
  7 14  1  6  0  0  0
  9  8  1  0  0  0  0
  8 13  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12947

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12947

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Doxifluridine

> <SYNONYMS>
1-(β-D-5-desoxyribofuranoxyl)-5-fluoruracil; 5-fluoro-5'-deoxyuridine; 5'-deoxy-5-fluorouridine; 5'-DFUR; Doxifluridina; Doxifluridine; Doxifluridinum

> <INTERNATIONAL_BRANDS>
Flutron; Furtulon

$$$$