Mrv2104 03072314092D          

 14 15  0  0  0  0            999 V2000
   10.8418   -8.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -8.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8418   -7.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5430   -8.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -7.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579   -7.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5430   -6.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2857   -8.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2857   -7.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5427   -6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9871   -8.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7691   -6.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7377   -7.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925   -6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002534

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)

> <INCHI_KEY>
NOFNCLGCUJJPKU-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.166

> <EXACT_MASS>
196.059640134

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06510677929848173

> <JCHEM_AVERAGE_POLARIZABILITY>
17.77132162595554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.996742154443119

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.15845663955767

> <JCHEM_PKA_STRONGEST_BASIC>
-5.916247147951594

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$