5311037
  -OEChem-10051722343D

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    1.2664   -1.1421   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -0.7201   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5757   -0.7659   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    0.5516    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.5148   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    0.6685    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.0417    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    2.6912    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -1.3771   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -2.4574   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    3.6004   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -0.1583    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -1.2490   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.8460   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9330    1.6551   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263   -0.3892    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699    0.5288   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    1.5508   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -2.2887    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8850   -0.3565   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    2.8459    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    2.9453    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.9411    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -2.4380    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -2.3780   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8157   -0.1985   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

> <INCHI_KEY>
IQVRBWUUXZMOPW-PKNBQFBNSA-N

> <FORMULA>
C20H24N4O4

> <MOLECULAR_WEIGHT>
384.436

> <EXACT_MASS>
384.179755269

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.27956363469055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.4178244913333335

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3742527936656175

> <JCHEM_POLAR_SURFACE_AREA>
76.9

> <JCHEM_REFRACTIVITY>
107.11169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
istradefylline

> <JCHEM_VEBER_RULE>
0

$$$$