Mrv1652306231722492D          

 19 19  0  0  0  0            999 V2000
    0.1191   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13812

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)CO.CN1C2=C(N=CN2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3,(H,8,9);6H,3,5H2,1-2H3

> <INCHI_KEY>
SEIRRUDMPNNSCY-UHFFFAOYSA-N

> <FORMULA>
C11H19N5O3

> <MOLECULAR_WEIGHT>
269.305

> <EXACT_MASS>
269.148789492

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
16.83097451744397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 2-amino-2-methylpropan-1-ol

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.8086389766666671

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43556211852758

> <JCHEM_PKA_STRONGEST_BASIC>
2.442602778054189

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
43.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-methyl-1-propanol; constant-T

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bufylline

> <SYNONYMS>
Ambuphylline

$$$$