Mrv1572011171514072D          

 22 23  0  0  0  0            999 V2000
   -0.8138    1.6276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -1.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    1.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09327

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC=CC(=O)N1.FC1=CN(C2CCCO2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O3.C4H4N2O2/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12;7-3-1-2-5-4(8)6-3/h4,6H,1-3H2,(H,10,12,13);1-2H,(H2,5,6,7,8)

> <INCHI_KEY>
DHMYGZIEILLVNR-UHFFFAOYSA-N

> <FORMULA>
C12H13FN4O5

> <MOLECULAR_WEIGHT>
312.257

> <EXACT_MASS>
312.086997698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
17.509057695363403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.023826538333333702

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078830885976586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251792191433699

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
44.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegafur; uracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09327

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tegafur-uracil

> <SYNONYMS>
Tegafur/uracil; UFT; UFUR

> <INTERNATIONAL_BRANDS>
Ftorafur

$$$$