Mrv1909 02082019002D          

 21 22  0  0  0  0            999 V2000
   -1.3889   -3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -2.9952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -3.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5551   -0.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0400   -1.5741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1426    1.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    2.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 12  1  0  0  0  0
 21 11  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03195

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](F)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
GGCAVPJXJISBOA-XLPZGREQSA-N

> <FORMULA>
C10H14FN2O7P

> <MOLECULAR_WEIGHT>
324.1995

> <EXACT_MASS>
324.052265529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9202061783184625

> <JCHEM_AVERAGE_POLARIZABILITY>
26.73911713963338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.35152784666666614

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.243639101684846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.217872212367998

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197966042104471

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
64.5928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03195

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Fluoro-3'-deoxythymidine 5'-monophosphate

> <SYNONYMS>
3'-Deoxy-3'-fluorothymidine monophosphate; 3'-Fluoro-3'-deoxythymidine 5'-monophosphate; 3'-Fluoro-3'-deoxythymidine 5'-phosphate; 5'-Thymidylic acid, 3'-deoxy-3'-fluoro-

$$$$