Mrv1909 02192003422D          

 20 22  0  0  0  0            999 V2000
    0.4822    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7433    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.9339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9495    1.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.1203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.1431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1512   -1.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4402   -2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01073

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
HBUBKKRHXORPQB-FJFJXFQQSA-N

> <FORMULA>
C10H12FN5O4

> <MOLECULAR_WEIGHT>
285.235

> <EXACT_MASS>
285.087332049

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.189252581956708e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
25.33127796656409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4700027740000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891147806860378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453999252809727

> <JCHEM_PKA_STRONGEST_BASIC>
0.7635475353412526

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
64.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abacavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01073

> <SECONDARY_ACCESSION_NUMBERS>
APRD00594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fludarabine

> <SYNONYMS>
2-F-ARAA; 2-fluoro ARA-A; Fludarabina; Fludarabine; Fludarabinum

> <PRODUCTS>
Aj-fludarabine; Fludara; Fludarabine; Fludarabine Phosphate; Fludarabine Phosphate Injection; Fludarabine Phosphate Injection, USP; Fludarabine Phosphate for Injection; Fludarabine Phosphate for Injection USP; Fludarabine phosphate; Oforta

> <SALTS>
Fludarabine phosphate

$$$$