Mrv1652306031606422D          

 20 21  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  4  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043218

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=O)N=C(O)C1N=NC1C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N6O6/c15-3-1(4(16)10-7(19)9-3)13-14-2-5(17)11-8(20)12-6(2)18/h1-2H,(H2,9,10,15,16,19)(H2,11,12,17,18,20)

> <INCHI_KEY>
LCGWXMONLSJYQR-UHFFFAOYSA-N

> <FORMULA>
C8H6N6O6

> <MOLECULAR_WEIGHT>
282.172

> <EXACT_MASS>
282.034881937

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.099978204944797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-yl)diazen-1-yl]-4,6-dihydroxy-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-1.2698023186666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.7045293063290625

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3490170965271515

> <JCHEM_PKA_STRONGEST_BASIC>
-6.354792910056134

> <JCHEM_POLAR_SURFACE_AREA>
189.21999999999997

> <JCHEM_REFRACTIVITY>
56.183600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(4,6-dihydroxy-2-oxo-5H-pyrimidin-5-yl)diazen-1-yl]-4,6-dihydroxy-5H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis-

> <CAS>
25157-64-6

$$$$