Marvin  06080617112D          

 18 21  0  0  0  0            999 V2000
    0.7145    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -1.4289    0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3 17  1  0  0  0  0
 17  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  5 11  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  5  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 16 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:35643

> <NAME>
aporphine

> <DEFINITION>
An isoquinoline alkaloid that is the N-methyl derivative of  5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.

> <STAR>
3

> <SYNONYM>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

> <IUPAC_NAME>
aporphine

> <FORMULA>
C17H17N

> <MASS>
235.32362

> <MONOISOTOPIC_MASS>
235.13610

> <CHARGE>
0

> <SMILES>
CN1CCc2cccc3-c4ccccc4CC1c23

> <INCHI>
InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3

> <INCHIKEY>
BZKUYNBAFQJRDM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
192257

> <CAS_REGISTRY_NUMBER>
478-57-9

> <CHEMIDPLUS>
478-57-9

$$$$