butamirate
  CDK     0223171736
null
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1433   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -4.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.7370    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 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:135310

> <NAME>
butamirate

> <STAR>
2

> <SYNONYM>
butamyrate citrate; butamyrate; butamirate citrate

> <FORMULA>
C18H29NO3

> <MASS>
307.428

> <MONOISOTOPIC_MASS>
307.21474

> <CHARGE>
0

> <SMILES>
C(C(OCCOCCN(CC)CC)=O)(CC)C1=CC=CC=C1

> <INCHI>
InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3

> <INCHIKEY>
DDVUMDPCZWBYRA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
18109-80-3

$$$$