Mrv1909 12201918162D          

 11 12  0  0  0  0            999 V2000
   -1.7083   -1.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -1.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    1.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03520

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=NC2=C(N=CN2)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

> <INCHI_KEY>
UNRIYCIDCQDGQE-UHFFFAOYSA-N

> <FORMULA>
C5H2ClFN4

> <MOLECULAR_WEIGHT>
172.548

> <EXACT_MASS>
171.995201996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008465294980188885

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288282335447798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2-fluoro-9H-purine

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1486386450000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.068660616434155

> <JCHEM_PKA_STRONGEST_BASIC>
0.012742293788492466

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
38.315099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03520

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloro-2-fluoropurine

$$$$