PUZ
  Mrv0541 02231216432D          

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   -3.6685    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    1.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03137

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

> <INCHI_KEY>
RMOYVWKKOKERSW-UHFFFAOYSA-N

> <FORMULA>
C19H20FN5O2

> <MOLECULAR_WEIGHT>
369.3928

> <EXACT_MASS>
369.160103114

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.693283919032452e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.325402642664486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9169993683333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.641355127340432

> <JCHEM_PKA_STRONGEST_BASIC>
0.7043359191973041

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
101.38480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03137

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine

$$$$