11948288
  -OEChem-10051722503D

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M  END
> <DATABASE_ID>
DB12670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C2=C(NC(=N2)C23C[C@@H]4CC2C[C@H](C3)C4)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?

> <INCHI_KEY>
PJBFVWGQFLYWCB-QUYAXPHCSA-N

> <FORMULA>
C20H28N4O2

> <MOLECULAR_WEIGHT>
356.47

> <EXACT_MASS>
356.221226158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65838209493059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dipropyl-8-[(1R,5S)-tricyclo[3.3.1.0^{3,7}]nonan-3-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.270957111000001

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.834110853710004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7196866761606945

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
99.06399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dipropyl-8-[(1R,5S)-tricyclo[3.3.1.0^{3,7}]nonan-3-yl]-7H-purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$