PU1
  Mrv0541 02231216172D          

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M  END
> <DATABASE_ID>
DB02550

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

> <INCHI_KEY>
KCIOVTSUEXGUFJ-UHFFFAOYSA-N

> <FORMULA>
C20H21ClFN5O3

> <MOLECULAR_WEIGHT>
433.864

> <EXACT_MASS>
433.131695475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.866031169616668e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10581159596499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3633727790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.642240600481074

> <JCHEM_PKA_STRONGEST_BASIC>
0.7189183717882044

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
112.65279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02550

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

$$$$