544
  Mrv1909 01192321322D          

 17 18  0  0  0  0            999 V2000
    2.2854   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.4765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    1.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03584

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1OC(CC1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

> <INCHI_KEY>
ODKNJVUHOIMIIZ-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.194

> <EXACT_MASS>
246.065199625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07701125512411913

> <JCHEM_AVERAGE_POLARIZABILITY>
21.415389592703622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3151611686666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907877654313866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078643056854242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835982375358

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03584

> <NAME>
5-fluorodeoxyuridine (5-FUdR)

$$$$