Mrv0541 02241221482D          
 
 12 13  0  0  0  0            999 V2000
   15.6062  -12.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062  -11.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3263  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900  -12.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187  -11.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900  -11.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0275  -12.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3338  -13.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1849  -12.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0388  -11.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1849  -11.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512  -11.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025903

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1NC(=O)C2=NC=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

> <INCHI_KEY>
UYEUUXMDVNYCAM-UHFFFAOYSA-N

> <FORMULA>
C6H4N4O2

> <MOLECULAR_WEIGHT>
164.1216

> <EXACT_MASS>
164.033425392

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.817643661903883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.8282126713333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.525874111801505

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.962063271610926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0427347368254605

> <JCHEM_POLAR_SURFACE_AREA>
82.91999999999999

> <JCHEM_REFRACTIVITY>
37.887800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4(3H,8H)-pteridinedione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lumazine

$$$$