1329
  -OEChem-10051722553D

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    2.4881   -0.5572    0.3779 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5616   -1.6105    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.5634    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8981   -0.9278    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5203   -0.8612   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9866   -1.2643   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C2=C(N=C(N2)C2CCCC2)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

> <INCHI_KEY>
FFBDFADSZUINTG-UHFFFAOYSA-N

> <FORMULA>
C16H24N4O2

> <MOLECULAR_WEIGHT>
304.394

> <EXACT_MASS>
304.189926029

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.818478108637784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-cyclopentyl-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.742020006

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.574744125541162

> <JCHEM_PKA_STRONGEST_BASIC>
2.6160436338821444

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
83.2119

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipropylcyclopentylxanthine

> <JCHEM_VEBER_RULE>
0

$$$$