Mrv1909 12201918262D          

 36 38  0  0  0  0            999 V2000
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   -1.5333    2.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    1.7634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    1.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.5259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2775   -2.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.8061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1975   -2.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0573   -2.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8419   -1.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -3.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -3.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -4.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -4.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -5.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    3.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9622    3.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    4.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9622    4.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    4.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5333    5.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    4.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1043    4.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    4.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 27  1  0  0  0  0
  1 36  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  1  6  0  0  0
 16 17  1  6  0  0  0
 20 19  1  0  0  0  0
 26 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03488

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](F)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
NGTCPFGWXMBZEP-NQQHDEILSA-N

> <FORMULA>
C15H23FN2O16P2

> <MOLECULAR_WEIGHT>
568.2928

> <EXACT_MASS>
568.050683927

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019000178716166

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30710506419192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.175445804691092

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7311594968845387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981111056554834

> <JCHEM_POLAR_SURFACE_AREA>
271.31

> <JCHEM_REFRACTIVITY>
104.76369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03488

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-diphosphate-2-deoxy-2-fluoro-alpha-D-galactose

$$$$