Mrv1909 08281921422D          

 29 31  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
   -0.3983    0.7541    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   -1.3653    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 13  1  0  0  0  0
 27  4  1  0  0  0  0
 27 14  1  0  0  0  0
 28  8  1  0  0  0  0
 29 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02750

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+

> <INCHI_KEY>
OHGCYFOMTIEDMR-CSKARUKUSA-N

> <FORMULA>
C19H22N4O4

> <MOLECULAR_WEIGHT>
370.409

> <EXACT_MASS>
370.164105204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18427425008967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.271930435333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416384977237604

> <JCHEM_PKA_STRONGEST_BASIC>
-1.590937850066572

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
102.62939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-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>
DBMET02750

> <NAME>
4'-O-monodesmethyl istradefylline (M1)

> <UNII>
I2P9NA76OG

$$$$