null
  CDK     0225161912
null
 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.7372    3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3606    0.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0454   -0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5056    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.0972    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8  7  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  8  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 10 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
  9 21  1  6  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 26  6  1  0  0  0  0 
M  END
> <ID>
CHEBI:125876

> <NAME>
1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(phenylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone

> <STAR>
2

> <FORMULA>
C21H24N2O3

> <MASS>
352.428

> <MONOISOTOPIC_MASS>
352.17869

> <CHARGE>
0

> <SMILES>
COCC(=O)N1C[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3)CO)C4=CC=CC=C41

> <INCHI>
InChI=1S/C21H24N2O3/c1-26-14-20(25)23-12-18-21(16-9-5-6-10-17(16)23)19(13-24)22(18)11-15-7-3-2-4-8-15/h2-10,18-19,21,24H,11-14H2,1H3/t18-,19-,21+/m0/s1

> <INCHIKEY>
MGHMIPQLSFYHQM-IRFCIJBXSA-N

> <LINCS_ACCESSION>
LSM-37443

$$$$