Mrv0541 02231216532D          

 20 20  0  0  1  0            999 V2000
    0.7223    1.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1493    0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.9734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03371

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC[C@@H](O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-7,9,13-15,18H,1-3,12H2,(H,16,17)/t4-,5+,6-,7+,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=RIKLYUCLKNWIRM-IZLJMQPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.139221206761853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
299.101644762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18FNO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-4.473813593484113

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
299.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.327058945676505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7850821893056907

> <JCHEM_PKA_STRONGEST_BASIC>
9.279831141746897

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
59.228500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Ribosylated Glutamyl Ester

$$$$