125300463
  -OEChem-08281918003D

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M  END
> <DATABASE_ID>
DBMET02755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUDODEWTTVIQNG-VQHVLOKHSA-N/SDF?record_type=3d

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CCO)C(=O)N2CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5/c1-5-23-18-17(19(26)24(10-11-25)20(23)27)22(2)16(21-18)9-7-13-6-8-14(28-3)15(12-13)29-4/h6-9,12,25H,5,10-11H2,1-4H3/b9-7+

> <INCHI_KEY>
CUDODEWTTVIQNG-VQHVLOKHSA-N

> <FORMULA>
C20H24N4O5

> <MOLECULAR_WEIGHT>
400.435

> <EXACT_MASS>
400.174669889

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33587399377218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-ethyl-1-(2-hydroxyethyl)-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3709145246666672

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55149940365799

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5926072480260522

> <JCHEM_POLAR_SURFACE_AREA>
97.13000000000001

> <JCHEM_REFRACTIVITY>
108.65539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$