Mrv1572004221606542D          

 30 32  0  0  0  0            999 V2000
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
 28  5  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 30 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11757

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11757

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Istradefylline

> <SYNONYMS>
Istradefylline

> <PRODUCTS>
Nourianz

> <INTERNATIONAL_BRANDS>
Nouriast

$$$$