201
  Mrv0541 02231214312D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00201

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Caffeine

> <SYNONYMS>
Cafeina; Caffein; CFF; Methyltheobromide; Methyltheobromine; Theobromine ME; Theophylline ME

> <BRANDS>
Alert-Pep; Cafamil; Cafcit; Cafecon; Caffedrine; Caffine; Cafipel; Coffein; Coffeine; Dasin; Dexitac; DHC Plus; Diurex; Durvitan; Eldiatric C; Enerjets; Ercatab; Fioricet; Guaranine; Hycomine; Keep Alert; Kofein; Koffein; Mateina; Miudol; Nix Nap; No-Doz; Nodaca; Norgesic Forte; Organex; Pep-Back; Phensal; Quick Pep; Refresh'n; Stim; Thein; Theine; Vivarin; Wake-Up; Wigraine

> <CHEMICAL_FORMULA>
C8H10N4O2

> <MOLECULAR_WEIGHT>
194.1906

> <EXACT_MASS>
194.080375584

> <IUPAC_NAME>
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

> <INCHI_KEY>
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

> <SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.55

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
18.95

> <JCHEM_POLAR_SURFACE_AREA>
58.44

> <JCHEM_REFRACTIVITY>
49.83

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

$$$$