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Table 1 Demonstration set sources and details

From: An automated framework for NMR chemical shift calculations of small organic molecules

References # of molecules Ave. atoms per molecule Ave. H per molecule Ave. C per molecule Types of molecules
Alver [63] 1 24 11 8 Boron-based compound
Asiri et al. [64] 1 33 12 16 Organic photochromic compound
Bagno et al. [66] 4 44 21 18 Small organic molecules with constrained conformations
Barkowski et al. [67] 15 83 50 31 Pentacyclic terpenoids (fernenes)
Coruh et al. [68] 1 25 8 13 Heterocyclic aromatic compound
Fulmer et al. [69] 33 14 9 4 Commonly used NMR solvents
Hill et al. [70] 1 70 33 30 Complex drug with multiple chemical groups and one stereocenter
Izgi et al. [71] 1 24 15 8 Molecule with cyclohexene (C6H10) attached to ethylamine (C2H7N)
Karabacak et al. [72] 1 17 8 7 Planar benzene ring with attached B(OH)2 and two F groups
Krishnakumar et al. [74] 2 16 4 6 Agrochemical intermediate compounds with planar rings
Krishnakumar et al. [73] 2 16 7 7 Nitrotoluene derivatives
Krishnakumar et al. [75] 2 17 6 7 Phenol derivatives
Kwan and Liu [45] 1 42 22 18 Natural product
Li et al. [76] 78 11 4 5 Molecules with a large number of connected substituent groups
Lomas [77] 15 18 12 5 Saturated alcohols
Osmialowski et al. [78] 28 28 11 14 Substituted phenacylpyridines (ketimine forms) and tautomers
Parlak et al. [79] 1 26 4 12 Polyfluoroaromatic compound with two rings
Perez et al. [80] 2 22 10 8 Chloropyrimidine species
Rablen et al. [81] 80 6 4 11 Rigid organic compounds with constrained conformations
Sarotti and Pellegrinet [82, 83] 66 15 8 6 Low polarity compounds with constrained conformations
Sebestian et al. [84] 1 26 11 14 Phenyl cyanide compound with two planar phenyl rings
Seca et al. [52] 4 40 24 65 Light petroleum extracts
Senyel et al. [85] 1 23 13 9 A structural element of many pharmaceutical drugs
Senyel et al. [86] 1 28 18 8 3-Piperidino-propylamine molecule
Sridevi et al. [87] 1 21 8 10 Chromene, a two ringed planar compound
Tormena and da Silva [88] 3 17 8 8 Para-X-sub’ed (X=H, CH3O, & NO2) aromatic carbonyl compounds
Vijaja and Sankaran [89] 1 47 24 20 Azine
Watts et al. [53] 6 45 21 18 Coniferol, a building block of lignin, stereoisomers and conformers
Wiitala et al. [90] 43 11 6 3 Organic compounds
Wiitala et al. [91] 7 24 14 8 Cis-/trans-forms of 2-, 3-, and 4-methylcyclohexanols
Willoughby et al. [92] 2 22 14 7 Cis-/trans-diastereomers of 3-methylcyclohexanol
Yang et al. [93] 2 57 28 23 Complex natural products
This study’s demonstration set 312 20 10 8 Small- to medium-sized organic molecules with constrained conformations
  1. Details (i.e. experimental conditions, total and average number of nuclei, molecule types and classes) for each molecule set are given in Additional file 1 (S3)