6433109
  -OEChem-10051722503D

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M  END
> <DATABASE_ID>
DB12666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN1C(=O)N(C)C2=CN=C(N=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

> <INCHI_KEY>
NBMBIEOUVBHEBM-UHFFFAOYSA-N

> <FORMULA>
C23H23N5O2

> <MOLECULAR_WEIGHT>
401.47

> <EXACT_MASS>
401.185175001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.991260533043125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-8,9-dihydro-7H-purin-9-yl)acetamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
4.082033602999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.134891619036999

> <JCHEM_PKA_STRONGEST_BASIC>
0.4170733499994022

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
125.67690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emapunil

> <JCHEM_VEBER_RULE>
0

$$$$