Mrv1909 08281921452D          

 33 35  0  0  0  0            999 V2000
    1.7615   -2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -0.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -1.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -0.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -2.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -0.7183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -0.0038    0.0000 O   0  5  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
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 30 33  1  0  0  0  0
 30 26  1  0  0  0  0
M  CHG  1  33  -1
M  END
> <DATABASE_ID>
DBMET02751

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O7S/c1-5-22-17-16(18(24)23(6-2)19(22)25)21(3)15(20-17)10-8-12-7-9-13(14(11-12)29-4)30-31(26,27)28/h7-11H,5-6H2,1-4H3,(H,26,27,28)/p-1/b10-8+

> <INCHI_KEY>
QOLCNZTXVSELHA-CSKARUKUSA-M

> <FORMULA>
C19H21N4O7S

> <MOLECULAR_WEIGHT>
449.46

> <EXACT_MASS>
449.113643786

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41556387206396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]-2-methoxyphenyl sulfate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
-0.23771239176704348

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.357493720805973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5096537053714694

> <JCHEM_POLAR_SURFACE_AREA>
134.1

> <JCHEM_REFRACTIVITY>
111.49949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-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>
DBMET02751

> <NAME>
M1 Sulfate Conjugate (M4)

$$$$