Identifier Cleaner
Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.
Example: aspirin
→ CC(=O)Oc1ccccc1C(=O)O
COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
InChI=1S/C26H23NO7S/c1-30-16-5-4-6-17(10-16)35-25-18-11-21(31-2)22(32-3)12-19(18)27(24(25)26(28)29)13-15-7-8-20-23(9-15)34-14-33-20/h4-12H,13-14H2,1-3H3,(H,28,29)
XPUJKHFCHQYTEQ-UHFFFAOYSA-N
493.54