Mrv1909 02192003432D          

 24 26  0  0  0  0            999 V2000
    1.6797    0.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.4355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8756    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1528    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -1.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5568   -2.2382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5409   -0.9857    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    2.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.4264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -1.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -1.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -2.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  8  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9 11  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 17  1  0  0  0  0
 13 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
  7 19  1  1  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 14 24  1  6  0  0  0
  6  4  1  0  0  0  0
 14 13  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000425

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
GIUYCYHIANZCFB-FJFJXFQQSA-N

> <FORMULA>
C10H13FN5O7P

> <MOLECULAR_WEIGHT>
365.2117

> <EXACT_MASS>
365.053662512

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9182573413956094

> <JCHEM_AVERAGE_POLARIZABILITY>
30.033643892611526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.9688231123645432

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250524519268952

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3536852096971392

> <JCHEM_PKA_STRONGEST_BASIC>
0.634997022083162

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.93210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abacavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000425

> <NAME>
Fludarabine phosphate

> <DRUG_DRUGBANK_ID>
DB01073

> <DRUG_NAME>
Fludarabine

> <CAS_NUMBER>
75607-67-9

> <UNII>
1X9VK9O1SC

$$$$