Mrv2104 02142309142D          

 12 13  0  0  0  0            999 V2000
    8.0090   -4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -5.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -3.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -4.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -3.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -5.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -3.1247    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  2  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
M  END
> <DATABASE_ID>
PHUB002536

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

> <INCHI_KEY>
PFWLFWPASULGAN-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O2

> <MOLECULAR_WEIGHT>
166.14

> <EXACT_MASS>
166.049075449

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07609702595777539

> <JCHEM_AVERAGE_POLARIZABILITY>
14.76180822222819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
0.01661227400000012

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.231442485392826

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.275646253683671

> <JCHEM_PKA_STRONGEST_BASIC>
-1.084258672310568

> <JCHEM_POLAR_SURFACE_AREA>
76.02000000000001

> <JCHEM_REFRACTIVITY>
41.8186

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methylxanthine

> <JCHEM_VEBER_RULE>
0

$$$$