WebMar 30, 2024 · CID 167367582 C12H22 CID 167367582 - structure, chemical names, physical and chemical properties, classification, patents, literature, biological activities, safety/hazards/toxicity information, supplier lists, and more. ... Computed by PubChem 2.2 (PubChem release 2024.10.14) XLogP3-AA: 3.7: Computed by XLogP3 3.0 (PubChem … WebDec 12, 2008 · Now, the PubChem synonym data contains CAS numbers for many of the CID’s. The problem is that they are not marked as CAS numbers. In other words they’re just plain text. However, CAS numbers do follow a specific format, best described using a regular expression. \d {2,7}-\d\d-\d. Thus resolving the CAS number for a given CID …
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WebSep 13, 2007 · CAS registry to Pubchem cid identifier conversion in R. An annoying problem many chemists are faced with is to convert CAS registry numbers of chemical compounds (stored in some commercial database that is not readily accessible) to Pubchem identifiers (openly available). Pubchem kind of supports conversion between … WebCID 154831461 C25H26O4 CID 154831461 - structure, chemical names, physical and chemical properties, classification, patents, literature, biological activities, safety/hazards/toxicity information, supplier lists, and more. ... Computed by PubChem 2.2 (PubChem release 2024.10.14) XLogP3-AA: 6.3: Computed by XLogP3 3.0 (PubChem … grand ballon d\u0027alsace
CAS registry to Pubchem cid identifier conversion in R
WebOct 6, 2024 · I would like to download all the compounds from ChEMBL and PubChem. For ChEMBL this is easy using their webUI. Nevertheless, for PubChem, it isn't clear how to download all the compounds on the database including their SMILES representations. I am also not sure how pubchem has 33,000,000 compounds where ChEMBL has "only" … WebNov 11, 2024 · I have downloaded about 10k compounds of interest from pubchem. Im using pubchempy to get smiles for all those structures . I am able to get smiles for each … WebSearch PubChem Substance and Compound databases by name, SMILES, InChI and SDF. Retrieve the standardised Compound record for a given input structure. Convert between SDF, SMILES, InChI, PubChem CID and more. Retrieve calculated properties, fingerprints and descriptors. Generate 2D and 3D coordinates. grand ballet canadien