WebJul 20, 2015 · The situation is ugly, but I think it indicates that the problem is not really the RDKit; in order to handle this correctly we would need to include the AuxInfo in the InChI->molecule conversion. Web1-Chloro-2-methylbutane 96% Linear Formula: C2H5CH (CH3)CH2Cl CAS Number: 616-13-7 Molecular Weight: 106.59 EC Number: 210-466-9 MDL number: MFCD00039366 PubChem Substance ID: 24870895 NACRES: NA.22 Pricing and availability is not currently available. Properties Quality Level 100 assay 96% refractive index n20/D 1.412 (lit.) bp
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WebMay 24, 2024 · There is just one InChI for both forms: InChI = 1 S/C6H7N/c1-6-4-2-3-5-7-6/h2-5 H,1H3. There are many valid SMILES, including CC1=CC=CC=N1 and CC1=NC=CC=C1. Fig. 1 These two molecules are the same as each other, and should have the same name Full size image WebMETHANAL (FORMALDEHYDE)(InChI=1S/CH2O/c1-2/h1H2) ETHANAL (ACETALDEHYDE)(InChI=1S/C2H4O/c1-2-3/h2H,1H3) PROPANAL (PROPRIONALDEHYDE)(InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3) BUTANAL (BUTYRALDEHYDE)(InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3) METHYLPROPANAL (I … cindy urick
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