Mrv1909 01102015422D          

 23 23  0  0  0  0            999 V2000
   -2.5006   -1.1759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -0.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4841   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  6  0  0  0
 16  4  1  1  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
 10 21  2  0  0  0  0
 12 11  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04211

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

> <INCHI_KEY>
ALJLGESFXXDPKH-RISWTRDCSA-N

> <FORMULA>
C11H18FNO9

> <MOLECULAR_WEIGHT>
327.2603

> <EXACT_MASS>
327.096559384

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000991085364109

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11271749274596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.5734838079999998

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.950522291296682

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.127757318018268

> <JCHEM_PKA_STRONGEST_BASIC>
-1.345878846630519

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.600000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04211

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid

$$$$