Mrv2104 02142309222D          

 13 14  0  0  0  0            999 V2000
   16.8431   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4139   -5.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6448   -4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -5.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3382   -5.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3382   -3.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284   -4.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5575   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8197   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8431   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002539

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C2=C(NC(=O)N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)

> <INCHI_KEY>
ODCYDGXXCHTFIR-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3

> <MOLECULAR_WEIGHT>
182.139

> <EXACT_MASS>
182.043990069

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17979760432324632

> <JCHEM_AVERAGE_POLARIZABILITY>
15.61709112473134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.32051687

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.644472186986595

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.662614418431495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.27719813085581

> <JCHEM_POLAR_SURFACE_AREA>
90.54

> <JCHEM_REFRACTIVITY>
50.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$