Ketcher 03152310222D 1   1.00000     0.00000     0

 10 11  0     0  0            999 V2000
   -0.9624    5.2039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    6.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    4.3437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    5.9964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    5.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  1  1  0     0  0
  1  9  1  0     0  0
  9  6  1  0     0  0
  4 10  2  0     0  0
M  END
> <ID>
CHEBI:194488

> <NAME>
holothin

> <STAR>
2

> <SYNONYM>
holothin

> <FORMULA>
C5H4N2OS2

> <MASS>
172.220

> <MONOISOTOPIC_MASS>
171.97651

> <CHARGE>
0

> <SMILES>
S1C=C2NC(C(N)=C2S1)=O

> <INCHI>
InChI=1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)

> <INCHIKEY>
JSZVYHFPIFBAHE-UHFFFAOYSA-N

> <METACYC_ACCESSION>
CPD-17948

> <PUBMED_CITATION>
25726835

$$$$