Mrv2104 03072313422D          

 13 14  0  0  0  0            999 V2000
   -3.3705    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  2  0  0  0  0
  1 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000790

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

> <INCHI_KEY>
YAPQBXQYLJRXSA-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O2

> <MOLECULAR_WEIGHT>
180.167

> <EXACT_MASS>
180.064725514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005677815368698213

> <JCHEM_AVERAGE_POLARIZABILITY>
16.85017806003434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243345307813192

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1414249896669322

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theobromine

> <JCHEM_VEBER_RULE>
0

$$$$