enprostil
  CDK     0222172003

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.4226   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -9.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063  -10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -9.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -9.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7613   -9.6515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9328   -8.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -7.7826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2759   -7.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6297   -6.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -5.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275   -6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133  -10.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1338  -10.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808  -11.3595    0.0000 O   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  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 11 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 19 24  1  0  0  0  0 
 12 25  1  0  0  0  0 
 25 26  1  1  0  0  0 
 25 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
M  END
> <ID>
CHEBI:31538

> <NAME>
Enprostil

> <STAR>
2

> <SYNONYM>
RS84135; RS-84135; gardrine; gardrin; fundyl; Enprostil; camleed

> <FORMULA>
C23H28O6; C23H28O6

> <MASS>
400.466

> <MONOISOTOPIC_MASS>
400.18859

> <CHARGE>
0

> <SMILES>
COC(=O)CCC=C=CC[C@H]1[C@H](/C=C/[C@H](O)COC2=CC=CC=C2)[C@@H](O)CC1=O

> <INCHI>
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m0/s1

> <INCHIKEY>
PTOJVMZPWPAXER-FPXSIRDUSA-N

> <CAS_REGISTRY_NUMBER>
73121-56-9

> <KEGG_DRUG_ACCESSION>
D01891

$$$$