cicloprolol
  CDK     0223171736
null
 23 24  0  0  0  0  0  0  0  0999 V2000
    1.4862   -1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:135377

> <NAME>
cicloprolol

> <STAR>
2

> <SYNONYM>
cycloprolol; cicloprolol hydrochloride; cicloprolol HCl

> <FORMULA>
C18H29NO4

> <MASS>
323.428

> <MONOISOTOPIC_MASS>
323.20966

> <CHARGE>
0

> <SMILES>
O(CC(CNC(C)C)O)C1=CC=C(C=C1)OCCOCC2CC2

> <INCHI>
InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3

> <INCHIKEY>
JNDJPKHYZWRRIS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94651-09-9

$$$$