PU9
  Mrv0541 02231217432D          

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M  END
> <DATABASE_ID>
DB04505

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)

> <INCHI_KEY>
WUJFGZAAFADPSF-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN5O3

> <MOLECULAR_WEIGHT>
415.873

> <EXACT_MASS>
415.141117302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004745937164740723

> <JCHEM_AVERAGE_POLARIZABILITY>
42.981112914895334

> <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]-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.7424116813333335

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.558592597182475

> <JCHEM_PKA_STRONGEST_BASIC>
3.7047629647209623

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
111.78919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04505

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02699

> <DRUG_GROUPS>
experimental

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

$$$$