Marvin  01140911122D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
  1  2  1  0  0  0  0
 14  2  1  0  0  0  0
  8  3  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  1  0  0  0  0
 12  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
 11  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <ID>
CHEBI:31332

> <NAME>
caffeine monohydrate

> <STAR>
3

> <SYNONYM>
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate

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

> <FORMULA>
C8H10N4O2.H2O; C8H12N4O3

> <MASS>
212.20604

> <MONOISOTOPIC_MASS>
212.09094

> <CHARGE>
0

> <SMILES>
O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12

> <INCHI>
InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2

> <INCHIKEY>
LCHGOKZNRDAXEK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4033904

> <CAS_REGISTRY_NUMBER>
5743-12-4

> <CHEMIDPLUS>
5743-12-4

> <DRUGBANK_ACCESSION>
DB00201

> <KEGG_DRUG_ACCESSION>
D01453

$$$$