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
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(S(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCC(=O)O)c1
InChI=1S/C41H46N4O11S/c1-41(2,3)26-19-34(39(52-5)36(20-26)57(6,49)50)45-40(48)44-33-11-12-35(32-10-8-7-9-31(32)33)56-28-13-14-42-37(24-28)43-27-21-29(51-4)23-30(22-27)55-18-17-53-15-16-54-25-38(46)47/h7-14,19-24H,15-18,25H2,1-6H3,(H,42,43)(H,46,47)(H2,44,45,48)
YJAZNYBDPKLLEW-UHFFFAOYSA-N
802.9