Marvin  12160810042D          

 30 31  0  0  0  0            999 V2000
   -2.4545    0.9929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9394    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6699   -0.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6699    0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7094    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -0.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1410   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  6  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
  9 19  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 29  2  0  0  0  0
 20 30  1  6  0  0  0
M  END
> <ID>
CHEBI:51230

> <NAME>
bimatoprost

> <STAR>
3

> <SYNONYM>
bimatoprost; (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide

> <IUPAC_NAME>
(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide

> <INN>
bimatoprostum; bimatoprost

> <FORMULA>
C25H37NO4

> <MASS>
415.56562

> <MONOISOTOPIC_MASS>
415.27226

> <CHARGE>
0

> <SMILES>
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1

> <INCHI>
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

> <INCHIKEY>
AQOKCDNYWBIDND-FTOWTWDKSA-N

> <CAS_REGISTRY_NUMBER>
155206-00-1

> <CHEMIDPLUS>
155206-00-1

> <DRUGBANK_ACCESSION>
DB00905

> <KEGG_DRUG_ACCESSION>
D02724

$$$$