Marvin  08291309312D          

 20 21  0  0  0  0            999 V2000
   -2.7034    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -0.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  2  8  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  5  9  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 13  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  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
 11 20  1  0  0  0  0
M  END
> <ID>
CHEBI:75382

> <NAME>
monastrol

> <DEFINITION>
A racemate comprising equimolar amounts of R- and S-monastrol.

> <STAR>
3

> <IUPAC_NAME>
rac-ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

> <FORMULA>
C14H16N2O3S

> <MASS>
292.35300

> <MONOISOTOPIC_MASS>
292.08816

> <CHARGE>
0

> <SMILES>
CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1

> <INCHI>
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)

> <INCHIKEY>
LOBCDGHHHHGHFA-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
8495831

> <LINCS_ACCESSION>
LSM-1809

> <WIKIPEDIA_ACCESSION>
Monastrol

> <PUBMED_CITATION>
20519355; 23292345; 23727895; 25300040; 26035434; 27592117; 28314282; 28612296; 28683403; 30015883; 30108989; 30151081

$$$$