Mrv0541 08041413352D          

 27 28  0  0  0  0            999 V2000
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    9.0068   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -1.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214   -2.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7215   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1505   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8649   -1.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0072   -3.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1503   -0.5957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5792    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2935    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792   -2.2454    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  2  0  0  0  0
 10 15  2  0  0  0  0
  1 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  1 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
  3 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <ID>
CHEBI:79369

> <NAME>
elesclomol

> <DEFINITION>
A carbohydrazide obtained by formal condensation of the carboxy groups of malonic acid with the hydrino groups of two molar equivalents of N-methylbenzenecarbothiohydrazide

> <STAR>
3

> <SYNONYM>
1-N'-Benzenecarbothioyl-3-(2-benzenecarbothioyl-2-methylhydrazinyl)-N'-methyl-oxopropanehydrazidide

> <IUPAC_NAME>
N'(1),N'(3)-dimethyl-N'(1),N'(3)-bis(phenylcarbonothioyl)malonohydrazide

> <INN>
elesclomolum; elesclomol; elesclomol; elesclomol

> <FORMULA>
C19H20N4O2S2

> <MASS>
400.51800

> <MONOISOTOPIC_MASS>
400.10277

> <CHARGE>
0

> <SMILES>
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1

> <INCHI>
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

> <INCHIKEY>
BKJIXTWSNXCKJH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
488832-69-5

> <REAXYS_REGISTRY_NUMBER>
11332608

> <CHEMIDPLUS>
488832-69-5

> <KEGG_DRUG_ACCESSION>
D08909

> <LINCS_ACCESSION>
LSM-4929

> <WIKIPEDIA_ACCESSION>
Elesclomol

> <PUBMED_CITATION>
18389103; 18723479; 19609669; 19826135; 20933353; 22253786; 22425348; 22542443; 22865452; 23401447; 23707906; 23937981; 24161908; 24176921; 24798374

$$$$