PUX
  Mrv0541 02231217332D          

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    0.0249    1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04254

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)

> <INCHI_KEY>
ARWHTQLGMWHTAZ-UHFFFAOYSA-N

> <FORMULA>
C17H18FN5O2

> <MOLECULAR_WEIGHT>
343.3555

> <EXACT_MASS>
343.14445305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.345750265393247e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.179715554901925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.2181614660000006

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.644173387378256

> <JCHEM_PKA_STRONGEST_BASIC>
0.7571687434163251

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
91.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04254

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

$$$$