drotebanol
  CDK     0222171959

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.7462   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -2.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9212   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9233   -1.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1577   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -1.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -3.9940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5118   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -4.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -4.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053   -5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -4.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -1.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  1  0  0  0 
  3  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  4 25  1  6  0  0  0 
  5 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  6 13  1  0  0  0  0 
 14  7  1  0  0  0  0 
  8 15  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 14 11  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 14 20  1  1  0  0  0 
 17 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 19 21  1  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:31951

> <NAME>
Oxymetebanol

> <STAR>
2

> <SYNONYM>
oxymethebanol; Oxymetebanol; oxymetebanol; metebanyl; Drotebanol

> <FORMULA>
C19H27NO4; C19H27NO4

> <MASS>
333.423

> <MONOISOTOPIC_MASS>
333.19401

> <CHARGE>
0

> <SMILES>
O[C@@]12[C@@]3(C4=C(C[C@]1(N(CC3)C)[H])C=CC(=C4OC)OC)C[C@@H](CC2)O

> <INCHI>
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1

> <INCHIKEY>
LCAHPIFLPICNRW-SVYNMNNPSA-N

> <CAS_REGISTRY_NUMBER>
3176-03-2

> <KEGG_DRUG_ACCESSION>
D01496

$$$$