ROI
  Mrv0541 02231216052D          

 15 16  0  0  0  0            999 V2000
   -0.9910   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02278

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)NC2=C(N=C1O)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)

> <INCHI_KEY>
InChIKey=JMLQSLXEUWNWFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02634354405014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
209.091274621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-hydroxy-7,7-dimethyl-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.39677714799999997

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
209.2052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.542595798482482

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.796631948141235

> <JCHEM_PKA_STRONGEST_BASIC>
3.7711877246020435

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
62.0976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-hydroxy-7,7-dimethyl-3,8-dihydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin

$$$$