Mrv0541 07091309162D          

 24 26  0  0  0  0            999 V2000
   -0.7846    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.6346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
  4 12  1  1  0  0  0
 13  7  1  0  0  0  0
 14  2  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  1  0  0  0  0
  9 17  1  6  0  0  0
  6 18  1  1  0  0  0
 22  1  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00419

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1

> <INCHI_KEY>
JEJRVFQHFJDNJN-CQOARYKOSA-N

> <FORMULA>
C10H12ClFN5O6P

> <MOLECULAR_WEIGHT>
383.657

> <EXACT_MASS>
383.019775565

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9183915641859959

> <JCHEM_AVERAGE_POLARIZABILITY>
31.579575206624384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.6456376921175486

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249680345465128

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1840069469747279

> <JCHEM_PKA_STRONGEST_BASIC>
2.2404659552656496

> <JCHEM_POLAR_SURFACE_AREA>
165.83999999999997

> <JCHEM_REFRACTIVITY>
77.875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00419

> <NAME>
clofarabind-5'-monophosphate

$$$$