Mrv1909 08281922002D          

 31 33  0  0  0  0            999 V2000
    2.1036   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.1015    0.0000 O   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
 31  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02755

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5/c1-5-23-18-17(19(26)24(10-11-25)20(23)27)22(2)16(21-18)9-7-13-6-8-14(28-3)15(12-13)29-4/h6-9,12,25H,5,10-11H2,1-4H3/b9-7+

> <INCHI_KEY>
CUDODEWTTVIQNG-VQHVLOKHSA-N

> <FORMULA>
C20H24N4O5

> <MOLECULAR_WEIGHT>
400.435

> <EXACT_MASS>
400.174669889

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33587399377218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3709145246666672

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55149940365799

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5926072480260522

> <JCHEM_POLAR_SURFACE_AREA>
97.13000000000001

> <JCHEM_REFRACTIVITY>
108.65539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02755

> <NAME>
1-β-hydroxylated Istradefylline (M8)

> <UNII>
4198IAF0OH

$$$$