17. Functional group counts
Definition
Relevant descriptors
Functional group count descriptors based on the counting of chemical functional groups.
| No. | Descriptor |
| 1 | number of terminal primary C(sp3) |
| 2 | number of total secondary C(sp3) |
| 3 | number of total tertiary C(sp3) |
| 4 | number of total quaternary C(sp3) |
| 5 | number of ring secondary C(sp3) |
| 6 | number of ring tertiary C(sp3) |
| 7 | number of ring quaternary C(sp3) |
| 8 | number of aromatic C(sp2) |
| 9 | number of unsubstituted benzene C(sp2) |
| 10 | number of substituted benzene C(sp2) |
| 11 | number of non-aromatic conjugated C(sp2) |
| 12 | number of terminal primary C(sp2) |
| 13 | number of aliphatic secondary C(sp2) |
| 14 | number of aliphatic tertiary C(sp2) |
| 15 | number of allenes groups |
| 16 | number of terminal C(sp) |
| 17 | number of non-terminal C(sp) |
| 18 | number of cyanates (aliphatic) |
| 19 | number of cyanates (aromatic) |
| 20 | number of isocyanates (aliphatic) |
| 21 | number of isocyanates (aromatic) |
| 22 | number of thiocyanates (aliphatic) |
| 23 | number of thiocyanates (aromatic) |
| 24 | number of isothiocyanates (aliphatic) |
| 25 | number of isothiocyanates (aromatic) |
| 26 | number of carboxylic acids (aliphatic) |
| 27 | number of carboxylic acids (aromatic) |
| 28 | number of esters (aliphatic) |
| 29 | number of esters (aromatic) |
| 30 | number of primary amides (aliphatic) |
| 31 | number of primary amides (aromatic) |
| 32 | number of secondary amides (aliphatic) |
| 33 | number of secondary amides (aromatic) |
| 34 | number of tertiary amides (aliphatic) |
| 35 | number of tertiary amides (aromatic) |
| 36 | number of (thio-) carbamates (aliphatic) |
| 37 | number of (thio-) carbamates (aromatic) |
| 38 | number of thioacids (aliphatic) |
| 39 | number of thioacids (aromatic) |
| 40 | number of dithioacids (aliphatic) |
| 41 | number of dithioacids (aromatic) |
| 42 | number of thioesters (aliphatic) |
| 43 | number of thioesters (aromatic) |
| 44 | number of dithioesters (aliphatic) |
| 45 | number of dithioesters (aromatic) |
| 46 | number of aldehydes (aliphatic) |
| 47 | number of aldehydes (aromatic) |
| 48 | number of ketones (aliphatic) |
| 49 | number of ketones (aromatic) |
| 50 | number of urea (-thio) derivatives |
| 51 | number of carbonate (-thio) derivatives |
| 52 | number of amidine derivatives |
| 53 | number of guanidine derivatives |
| 54 | number of imines (aliphatic) |
| 55 | number of imines (aromatic) |
| 56 | number of oximes (aliphatic) |
| 57 | number of oximes (aromatic) |
| 58 | number of primary amines (aliphatic) |
| 59 | number of primary amines (aromatic) |
| 60 | number of secondary amines (aliphatic) |
| 61 | number of secondary amines (aromatic) |
| 62 | number of tertiary amines (aliphatic) |
| 63 | number of tertiary amines (aromatic) |
| 64 | number of N hydrazines |
| 65 | number of N azo-derivatives |
| 66 | number of nitriles (aliphatic) |
| 67 | number of nitriles (aromatic) |
| 68 | number of positively charged N |
| 69 | number of quaternary N |
| 70 | number of hydroxylamines (aliphatic) |
| 71 | number of hydroxylamines (aromatic) |
| 72 | number of N-nitroso groups (aliphatic) |
| 73 | number of N-nitroso groups (aromatic) |
| 74 | number of nitroso groups (aliphatic) |
| 75 | number of nitroso groups (aromatic) |
| 76 | number of nitro groups (aliphatic) |
| 77 | number of nitro groups (aromatic) |
| 78 | number of imides |
| 79 | number of hydrazones |
| 80 | number of hydroxyl groups |
| 81 | number of aromatic hydroxyls |
| 82 | number of primary alcohols |
| 83 | number of secondary alcohols |
| 84 | number of tertiary alcohols |
| 85 | number of ethers (aliphatic) |
| 86 | number of ethers (aromatic) |
| 87 | number of anhydrides (thio-) |
| 88 | number of water molecules |
| 89 | number of thiols |
| 90 | number of thioketones |
| 91 | number of sulfides |
| 92 | number of disulfides |
| 93 | number of sulfoxides |
| 94 | number of sulfones |
| 95 | number of sulfenic (thio-) acids |
| 96 | number of sulfinic (thio-/dithio-) acids |
| 97 | number of sulfonic (thio-/dithio-) acids |
| 98 | number of sulfuric (thio-/dithio-) acids |
| 99 | number of sulfites (thio-/dithio-) |
| 100 | number of sulfonates (thio-/dithio-) |
| 101 | number of sulfates (thio-/dithio-) |
| 102 | number of sulfonamides/sulfinamides/sulfenamides (thio-/dithio-) |
| 103 | number of Aziridines |
| 104 | number of Oxiranes |
| 105 | number of Thiranes |
| 106 | number of Azetidines |
| 107 | number of Oxetanes |
| 108 | number of Thioethanes |
| 109 | number of Pyrrolidines |
| 110 | number of Oxolanes |
| 111 | number of th-Thiophenes |
| 112 | number of Pyrroles |
| 113 | number of Pyrazoles |
| 114 | number of Imidazoles |
| 115 | number of Furanes |
| 116 | number of Thiophenes |
| 117 | number of Oxazoles |
| 118 | number of Isoxazoles |
| 119 | number of Thiazoles |
| 120 | number of Isothiazoles |
| 121 | number of Triazoles |
| 122 | number of Pyridines |
| 123 | number of Pyridazines |
| 124 | number of Pyrimidines |
| 125 | number of Pyrazines |
| 126 | number of 135-Triazines |
| 127 | number of 124-Triazines |
| 128 | number of donor atoms for H-bonds (N and O) |
| 129 | number of acceptor atoms for H-bonds (N,O,F) |
| 130 | number of intramolecular H-bonds |
