Mrv1909 12051923322D          

 26 27  0  0  0  0            999 V2000
    0.7528   -2.2082    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -2.7893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -1.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -0.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8623   -0.9595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4498    0.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  1  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
 10 24  2  0  0  0  0
 18 14  1  6  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 19  1  0  0  0  0
 17 25  1  6  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04068

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@H]2C[C@]([H])(F)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
WLQBZMZTRNPUDL-SHYZEUOFSA-N

> <FORMULA>
C9H13FN2O10P2

> <MOLECULAR_WEIGHT>
390.1528

> <EXACT_MASS>
390.002945875

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.42648032990335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.1688768149999993

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2103679912252376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717215182435941

> <JCHEM_PKA_STRONGEST_BASIC>
-4.273216938772873

> <JCHEM_POLAR_SURFACE_AREA>
171.93

> <JCHEM_REFRACTIVITY>
71.1086

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04068

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-dideoxy-3'-fluoro-urididine-5'-diphosphate

> <SYNONYMS>
FUDP

$$$$