Marvin  09140911192D          

 23 25  0  0  0  0            999 V2000
   10.3064   -9.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918   -8.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918  -10.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774   -9.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910   -8.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759   -9.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910  -10.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918   -7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629   -8.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918  -11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -8.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629  -10.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4009   -9.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134  -10.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384  -10.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2884  -10.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759  -11.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0509  -11.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0509   -9.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2883   -8.9269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
  3 10  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <ID>
CHEBI:53115

> <NAME>
8-(3-chlorostyryl)caffeine

> <DEFINITION>
Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group.

> <STAR>
3

> <SYNONYM>
CSC

> <IUPAC_NAME>
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

> <FORMULA>
C16H15ClN4O2

> <MASS>
330.76900

> <MONOISOTOPIC_MASS>
330.08835

> <CHARGE>
0

> <SMILES>
Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12

> <INCHI>
InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+

> <INCHIKEY>
WBWFIUAVMCNYPG-BQYQJAHWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8153842

> <CAS_REGISTRY_NUMBER>
147700-11-6

$$$$