Mrv1909 08281921492D          

 41 44  0  0  0  0            999 V2000
    1.5115   -3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.7315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -1.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -0.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619   -1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744   -0.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1369   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    0.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7244   -0.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9619    0.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7244    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119    0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1994   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6119   -1.0640    0.0000 O   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
 30 31  1  0  0  0  0
 31 40  1  6  0  0  0
 30 32  1  0  0  0  0
 33 36  1  6  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 37  1  1  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
 35 38  1  1  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02752

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=NC2=C(N1C)C(=O)N(CC)C(=O)N2CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N4O10/c1-5-28-21-16(22(33)29(6-2)25(28)36)27(3)15(26-21)10-8-12-7-9-13(14(11-12)37-4)38-24-19(32)17(30)18(31)20(39-24)23(34)35/h7-11,17-20,24,30-32H,5-6H2,1-4H3,(H,34,35)/b10-8+/t17-,18-,19+,20-,24?/m0/s1

> <INCHI_KEY>
RDZSWVKGFMVFGW-HVSKUNQPSA-N

> <FORMULA>
C25H30N4O10

> <MOLECULAR_WEIGHT>
546.533

> <EXACT_MASS>
546.196193182

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.96927547751568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.32413688000000057

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216690144006023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149518371588968

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5903765050208025

> <JCHEM_POLAR_SURFACE_AREA>
184.12

> <JCHEM_REFRACTIVITY>
134.6412

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 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>
DBMET02752

> <NAME>
M1 Glucuronide (M5)

$$$$