Olfamining Rapport d'expérience

Informations générales
  • Algorithme : Redescription mining
  • Date de l'expérience : 31 oct. 2014 07:57:44
  • Qualités :
  • Propriétés physico-chimiques :

Redescriptions

Score de l'analyse : Moyenne des score des redescriptions.

Comment lire les redescriptions

# Qualités Propriétés physico-chimiques Score (en %) Support Support qualités Support propriétés
1 8.0 < animal nBM = 10.0
et O% < 2.4
100.0 3 3 3
2 8.0 < animal nBM = 10.0
et RBN < 0.0
100.0 3 3 3
3 vegetable < 1.0
et 7.0 < woody
1.133 < Mi < 1.134
et nH = 28.0
100.0 3 3 3
4 dusty < 3.0
et 7.0 < woody
1.133 < Mi < 1.134
et nH = 28.0
100.0 3 3 3
5 2.0 < coniferous < 3.0
et 3.0 < powdery
1.127 < Mi < 1.13
et 3.0 < nCIC
100.0 3 3 3
6 2.0 < coniferous < 3.0
et 3.0 < powdery
37.5 < C% < 38.6
et 3.0 < nCIC
100.0 3 3 3
7 coniferous = 1.0
et 7.0 < woody
1.133 < Mi
et 1.0 < nR07
100.0 3 3 3
8 4.0 < animal
et 2.0 < erogenic < 3.0
nBM = 10.0
et 8.0 < nCsp2 < 11.0
100.0 3 3 3
9 4.0 < animal
et 2.0 < erogenic < 3.0
nAB = 10.0
et 8.0 < nCsp2 < 11.0
100.0 3 3 3
10 1.0 < smoky < 2.0
et 7.0 < woody
nBM = 2.0
et 1.0 < nR07
100.0 3 3 3
11 coniferous = 3.0 1.0 < nCrt
et 3.267 < MLOGP < 3.721
et 245.206 < SAtot < 358.224
100.0 3 3 3
12 honey = 1.0
et buttery = 2.0
3.0 < nO
et 51.6 < H% < 57.9
et nRCOOR = 1.0
100.0 3 3 3
13 fresh < 2.0
et 8.0 < fruity
184.31 < MW
et 16.305 < Sv < 17.832
et 2.0 < nCrs < 4.0
100.0 3 3 3
14 fresh < 2.0
et 8.0 < fruity
16.305 < Sv < 17.832
et 13.0 < nSK
et 2.0 < nCrs < 4.0
100.0 3 3 3
15 honey = 1.0
et buttery = 2.0
51.6 < H% < 57.9
et nRCOOR = 1.0
et 3.0 < nHAcc
100.0 3 3 3
16 4.0 < coniferous < 5.0
ou 4.0 < dusty
et metallic < 1.0
et floral < 1.0
RBN < 0.0
et 3.0 < nCs < 8.0
et 1.0 < nCq
100.0 7 7 7
17 citrusy < 0.0
et fatty < 2.0
ou 1.0 < lavender < 2.0
ou 2.0 < powdery
18.0 < nSK
ou 35.6 < C%
ou nRCO = 1.0
ou -0.172 < MLOGP < 2.573
91.85 203 215 209
18 floral = 6.0
ou fatty < 0.0
ou 1.0 < honey
ou 5.0 < dusty
Mi < 1.128
ou 1.0 < nCIC
ou MLOGP < 2.156
ou 409.187 < SAtot < 431.429
91.7 199 205 211
19 floral = 6.0
ou fatty < 0.0
ou 1.0 < honey
ou 5.0 < dusty
37.9 < C%
ou 1.0 < nCIC
ou MLOGP < 2.156
ou 409.187 < SAtot < 431.429
91.7 199 205 211
20 6.0 < woody 1.0 < nR07
ou Ui < 0.0
et Mi < 1.134
90.9 10 11 10
21 6.0 < woody 40.814 < Se < 43.698
et Ui < 0.0
ou 1.0 < nR07
90.9 10 11 10
22 floral = 6.0
ou fatty < 0.0
ou 1.0 < aromatic < 2.0
ou 1.0 < balsamic < 2.0
1.0 < nCsp3 < 5.0
ou 1.0 < nCIC
ou 1.0 < nR=Cp
ou MLOGP < 2.156
90.58 202 207 218
23 sourish < 1.0
ou 4.0 < watery < 5.0
ou fruity < 2.0
ou 2.0 < earthy
H% < 45.7
ou 4.0 < nCs
ou nRCOOR < 0.0
ou 1.0 < nHDon
88.23 195 207 209
24 floral = 6.0
ou fatty < 0.0
ou 1.0 < aromatic
ou dusty = 4.0
1.104 < Mi < 1.127
ou 1.0 < nCIC
ou 2.0 < nROR
ou SAtot < 277.185
87.38 194 204 212
25 5.0 < erogenic < 7.0
ou 6.0 < woody
et sourish < 0.0
44.0 < nBT
et 1.0 < nCrs < 9.0
ou 0.286 < ARR < 0.316
et 22.514 < Sv < 25.805
86.66 13 14 14
26 medicinal < 0.0
ou dusty = 3.0
et coniferous < 2.0
ou powdery = 3.0
3.0 < RBN
ou 13.0 < nC
ou 1.0 < nRCHO
ou 29.46 < TPSA(Tot) < 37.3
86.54 193 211 205
27 fresh < 0.0
ou fatty < 0.0
ou 2.0 < medicinal < 5.0
ou spicy = 2.0
16.0 < nSK
ou nCIC = 2.0
ou 1.0 < nR06 < 2.0
ou MLOGP < 2.19
86.42 191 199 213
28 fresh < 2.0
ou 1.0 < aldehyde
ou 1.0 < medicinal
ou fruity < 0.0
H% < 48.3
ou 7.0 < nCs
ou 4.0 < nCt
ou nRCOOR < 0.0
86.09 192 208 207
29 4.0 < green < 5.0
ou sourish < 1.0
ou 1.0 < fruity < 2.0
ou 2.0 < dusty
H% < 45.2
ou 4.0 < nCs
ou nRCOOR < 0.0
ou 1.0 < nROH
85.97 190 204 207
30 1.0 < erogenic
et 6.0 < powdery
nCp = 6.0
ou 2.0 < nArNO2
85.71 6 7 6
31 3.0 < tart
et 1.0 < medicinal < 3.0
et 1.0 < smoky
1.0 < nPyridines
ou TPSA(Tot) < 0.0
et 41.7 < C% < 50.0
85.71 6 7 6
32 1.0 < erogenic < 5.0
ou 6.0 < woody
et floral < 1.0
et 3.0 < powdery
15.0 < nC < 17.0
et 2.0 < nCrq
85.71 6 6 7
33 1.0 < erogenic < 5.0
ou 6.0 < woody
et floral < 1.0
et 3.0 < powdery
59.6 < H%
et 2.0 < nCq
85.71 6 6 7
34 medicinal < 0.0
ou 2.0 < fruity
et sweet < 5.0
ou fresh = 3.0
12.0 < nSK < 21.0
ou nR06 < 0.0
et nArOH < 0.0
ou 212.821 < SAtot < 234.092
85.52 189 210 200
35 floral = 7.0
ou fatty < 0.0
ou 1.0 < medicinal < 4.0
ou 1.0 < aromatic < 8.0
1.0 < nCsp3 < 5.0
ou 1.0 < nCIC
ou 3.0 < nCrs < 8.0
ou 4.0 < nCbH < 5.0
85.32 186 202 202
36 6.0 < fresh
ou 4.0 < fruity
ou aromatic < 0.0
ou 3.0 < dusty
14.59 < Sv < 17.59
ou 58.3 < H% < 63.0
ou 4.0 < nCsp3
ou 1.0 < nCrs < 3.0
85.3 180 196 195
37 fresh < 3.0
et fatty < 2.0
ou 3.0 < citrusy
ou 4.0 < fruity < 6.0
15.0 < nSK
ou 3.0 < nBM
ou nH = 18.0
ou 1.0 < nArCHO
85.2 190 205 208
38 2.0 < animal < 3.0
ou 7.0 < erogenic
et tart < 1.0
17.0 < nSK
et nCt < 2.0
et 384.96 < SAtot < 438.243
84.61 11 12 12
39 2.0 < watery < 5.0
et 4.0 < aldehyde
Se < 37.258
et 10.0 < RBN < 11.0
ou 64.3 < H% < 65.2
et nCp < 2.0
84.61 11 11 13
40 6.0 < erogenic
ou 4.0 < woody
254.46 < MW < 258.44
ou 4.0 < nCp < 6.0
et 18.983 < Sv
et RBN < 3.0
84.61 22 25 23
41 sourish < 1.0
ou 6.0 < floral
ou fruity < 1.0
ou earthy = 4.0
H% < 45.7
ou 11.0 < nCsp3
ou nRCOOR < 0.0
ou 1.0 < nHDon
83.73 175 187 197
42 3.0 < watery < 6.0
ou 2.0 < floral < 3.0
ou 1.0 < fatty
ou 2.0 < fruity
3.0 < RBN < 12.0
ou 9.0 < nH < 13.0
ou 58.3 < H% < 59.1
ou nRCOOR = 1.0
83.48 187 204 207
43 green < 1.0
ou 1.0 < medicinal
ou 3.0 < sweet
ou 1.0 < spicy
1.0 < nCconj < 4.0
ou 1.0 < nOHp
et nCs < 3.0
ou 1.0 < nCIC
83.4 186 210 199
44 8.0 < woody 15.0 < nC < 16.0
ou 1.0 < nR07
et nCt = 3.0
83.33 5 6 5
45 5.0 < fatty 8.0 < RBN < 10.0
ou 10.0 < nCsp3 < 11.0
et 1.0 < nOHp
83.33 5 6 5
46 2.0 < erogenic < 7.0
et 6.0 < powdery
7.0 < nBM < 8.0
et nCIC = 2.0
ou 0.286 < ARR < 0.316
et 4.0 < nCp < 6.0
83.33 5 5 6
47 1.0 < fatty
ou 2.0 < fruity
ou sweet < 0.0
ou 3.0 < dusty < 4.0
13.0 < nSK < 17.0
ou 20.0 < nBT < 22.0
ou 3.0 < RBN < 12.0
ou 1.0 < nRCOOR
82.8 183 198 206
48 1.0 < fatty
ou 2.0 < fruity
ou sweet < 0.0
ou 3.0 < dusty < 4.0
13.0 < nSK < 17.0
ou 3.0 < RBN < 12.0
ou 1.0 < nRCOOR
ou 2.242 < MLOGP < 2.42
82.8 183 198 206
49 sourish = 1.0
ou 1.0 < fatty
ou 2.0 < fruity
ou 1.0 < woody < 5.0
1.0 < nRCOOR
ou 216.84 < SAtot < 369.664
et nCt < 2.0
ou 18.0 < nC
82.58 185 206 203
50 1.0 < fatty < 3.0
ou 1.0 < buttery
ou sweet < 1.0
ou 1.0 < woody
166.29 < MW < 258.44
ou 1.125 < Mi < 1.146
ou 1.0 < nRCOOH
ou -0.294 < Hy < -0.244
82.14 184 201 207
51 sourish = 4.0
ou tart = 2.0
ou 1.0 < fatty
ou aromatic < 0.0
nDB < 0.0
ou 29.3 < C% < 38.5
ou 3.17 < MLOGP
ou SAtot = 251.108
81.42 171 188 193
52 tart < 0.0
ou fatty < 0.0
ou 1.0 < medicinal < 2.0
ou 1.0 < aromatic < 5.0
nAB = 12.0
ou nH < 15.0
ou 3.0 < nCrs
ou 2.17 < Ui
81.1 176 211 182
53 2.0 < vegetable < 5.0
ou 2.0 < fruity < 8.0
ou 2.0 < erogenic
ou 1.0 < woody
33.3 < C% < 40.9
ou 8.0 < nCsp2 < 9.0
ou 1.0 < nR04
ou -0.848 < Hy < -0.781
81.08 180 210 192
54 1.0 < metallic < 2.0
et animal < 0.0
ou 1.0 < sourish
ou 3.0 < fruity
13.876 < Sv < 22.278
ou C% < 32.1
ou 1.0 < nR=Cp
ou 2.294 < MLOGP < 2.42
80.8 181 206 199
55 fresh < 1.0
ou floral < 0.0
ou minty = 2.0
ou 1.0 < medicinal
RBN < 3.0
ou 28.0 < nH
ou 3.0 < nCrs < 4.0
ou 2.0 < nCb-
80.68 142 159 159
56 3.0 < fresh
ou lavender = 1.0
ou aromatic < 0.0
ou 1.0 < woody
1.127 < Mi < 1.139
ou 1.0 < nCt
ou nCbH < 3.0
ou TPSA(Tot) < 15.79
80.09 177 209 189
57 6.0 < floral
et 1.0 < lavender
1.0 < nOHt
et 2.545 < MLOGP < 2.894
80.0 4 4 5
58 7.0 < woody RBN < 0.0
et 1.0 < nR07
ou 3.941 < MLOGP < 4.145
80.0 8 8 10
59 citrusy = 1.0
ou 3.0 < floral
ou 3.0 < fatty < 4.0
ou 2.0 < fruity
117.16 < MW < 143.2
ou Mi < 1.1
ou 3.0 < RBN < 12.0
ou nRCOOR = 1.0
79.91 179 196 207
60 3.0 < fresh < 5.0
ou metallic = 2.0
ou 2.0 < fruity
ou 3.0 < aromatic
14.189 < Se < 45.352
et 1.0 < nRCOOR
ou 136.16 < MW < 216.35
et nCt < 2.0
79.37 177 201 199
61 1.0 < fatty
ou 3.0 < fruity
ou spicy < 0.0
ou 3.0 < woody
15.117 < Sv
ou nCIC < 0.0
ou 1.0 < nR=Cp
ou 2.386 < MLOGP < 2.455
79.27 176 198 200
62 3.0 < fresh < 5.0
ou 2.0 < sourish < 3.0
ou 2.0 < watery
ou minty = 1.0
1.0 < nCs < 9.0
ou nCt = 1.0
ou -0.856 < Hy < -0.807
et 116.18 < MW < 240.32
78.64 162 182 186
63 3.0 < watery < 5.0
ou floral = 3.0
ou 1.0 < fatty
ou 2.0 < fruity < 8.0
164.27 < MW < 182.23
ou 5.0 < RBN < 12.0
ou nR=Cs = 2.0
ou -0.865 < Hy < -0.79
78.28 155 175 178
64 4.0 < watery < 7.0
ou 5.0 < fatty < 6.0
et green < 2.0
et 2.0 < floral < 4.0
8.0 < RBN < 10.0
et O% < 3.0
77.77 7 8 8
65 4.0 < spicy
et 1.0 < smoky
1.0 < nN
ou 2.0 < nCbH < 3.0
et 14.402 < Sv < 17.832
et 1.121 < Mi < 1.125
77.77 7 9 7
66 1.0 < sourish < 3.0
et floral < 2.0
et 4.0 < vegetable
et 1.0 < dusty < 3.0
2.0 < nROR
ou 235.547 < SAtot < 263.456
et O% < 6.9
et 2.0 < nCsp3 < 6.0
77.77 14 14 18
67 2.0 < fresh < 5.0
ou 1.0 < green < 2.0
ou buttery = 1.0
ou powdery = 5.0
17.644 < Sv < 22.036
ou nO = 3.0
ou 52.2 < H% < 56.0
ou 2.289 < MLOGP < 3.866
77.67 174 199 199
68 2.0 < fresh < 5.0
ou 1.0 < green < 2.0
ou buttery = 1.0
ou powdery = 5.0
17.644 < Sv < 22.036
ou 52.2 < H% < 56.0
ou nHAcc = 3.0
ou 2.289 < MLOGP < 3.866
77.67 174 199 199
69 2.0 < fresh < 5.0
ou 1.0 < green < 2.0
ou buttery = 1.0
ou powdery = 5.0
17.644 < Sv < 22.036
ou nHet = 3.0
ou 52.2 < H% < 56.0
ou 2.289 < MLOGP < 3.866
77.67 174 199 199
70 watery < 0.0
ou 1.0 < medicinal < 4.0
ou 1.0 < aromatic
ou 1.0 < anisic < 4.0
18.189 < Se < 24.284
ou nCsp3 < 5.0
ou 3.0 < nCrs < 8.0
ou 1.0 < nArOR
77.59 142 159 166
71 aldehyde < 0.0
et 1.0 < coniferous
ou 6.0 < woody
et 1.0 < vegetable < 4.0
3.0 < nCrs < 5.0
ou 1.0 < nOHs
et 1.0 < nCrt
ou Hy = -0.96
77.41 24 27 28
72 6.0 < erogenic < 7.0
ou 6.0 < woody
38.0 < nAT < 47.0
et 2.0 < nCIC < 3.0
76.47 13 15 15
73 1.0 < honey
ou 1.0 < animal
ou sweet = 6.0
ou 1.0 < aromatic
232.4 < MW < 256.43
ou 7.4 < O%
ou 1.0 < nCsp3 < 5.0
ou 4.0 < nCar < 6.0
75.86 132 145 161
74 1.0 < honey
ou 1.0 < animal
ou sweet = 6.0
ou 1.0 < aromatic
17.0 < nSK < 18.0
ou 7.4 < O%
ou 1.0 < nCsp3 < 5.0
ou 4.0 < nCar < 6.0
75.86 132 145 161
75 9.0 < green
ou 1.0 < animal
ou sweet = 6.0
ou 1.0 < aromatic
232.4 < MW < 256.43
ou 7.4 < O%
ou 1.0 < nCsp3 < 5.0
ou 4.0 < nCar < 6.0
75.86 132 145 161
76 4.0 < floral < 6.0
et 5.0 < anisic
19.745 < Se < 20.073
et 0.6 < ARR
et nCbH < 4.0
75.0 3 4 3
77 3.0 < floral < 6.0
et fruity < 1.0
et 5.0 < powdery
12.0 < nAB
et 3.587 < MLOGP < 3.719
ou 0.286 < ARR < 0.316
et nCconj < 1.0
75.0 9 10 11
78 3.0 < floral < 6.0
et fruity < 1.0
et 5.0 < powdery
12.0 < nAB
et 3.587 < MLOGP < 3.719
ou 0.286 < ARR < 0.316
et nR=Cs < 1.0
75.0 9 10 11
79 3.0 < lavender
ou 3.0 < fruity
ou buttery = 2.0
et citrusy < 4.0
1.0 < nRCOOR
ou -0.846 < Hy < -0.835
et 13.0 < nBT < 45.0
et 45.5 < H% < 63.4
75.0 72 87 81
80 1.0 < aldehyde < 6.0
ou 1.0 < medicinal
ou 3.0 < sweet
ou 3.0 < aromatic < 5.0
nCs < 0.0
ou 3.0 < nCbH < 9.0
ou 1.0 < nROH
ou 0.936 < MLOGP < 2.754
74.88 158 176 193
81 2.0 < fatty
ou 1.0 < aldehyde < 2.0
ou 3.0 < lavender
et medicinal < 0.0
nCIC < 0.0
ou 1.0 < nRCHO
ou 1.0 < nOHp
et 16.0 < nH
72.6 53 62 64
82 4.0 < vegetable < 5.0
ou 2.0 < medicinal
ou 1.0 < aromatic
ou 1.0 < anisic < 4.0
nCsp3 < 5.0
ou 4.0 < nCrs < 8.0
ou 1.0 < nArCOOR
ou 183.839 < SAtot < 266.459
71.82 130 147 164
83 fresh < 1.0
ou watery < 0.0
ou 6.0 < medicinal
ou 3.0 < powdery
nH < 9.0
ou 15.0 < nC
ou 2.0 < nCb-
ou 1.0 < nCconj
70.7 111 131 137
84 aldehyde < 0.0
et medicinal < 0.0
et 1.0 < erogenic
22.036 < Sv < 25.563
ou 1.0 < nRCO
et 32.6 < C% < 40.5
et 363.761 < SAtot < 438.243
70.37 19 23 23
85 4.0 < animal
ou 3.0 < erogenic < 7.0
et medicinal < 2.0
23.831 < Sv < 25.563
ou nR05 = 1.0
et O% < 4.2
ou 4.2 < N% < 8.3
70.0 14 14 20
86 3.0 < lavender
ou 3.0 < fruity
ou 1.0 < buttery < 2.0
et medicinal < 0.0
3.0 < nCconj < 4.0
ou 1.0 < nRCOOR
et 19.4 < Se < 45.909
ou 18.59 < Sv < 19.563
69.59 87 101 111
87 1.0 < citrusy < 7.0
ou 2.0 < fatty
ou vegetable = 5.0
et medicinal < 0.0
nDB = 2.0
ou nCIC < 0.0
et 1.134 < Mi < 1.147
et 6.0 < nCsp3 < 15.0
69.23 54 71 61
88 2.0 < fatty
ou 8.0 < aldehyde
ou 1.0 < coniferous < 2.0
ou 8.0 < woody
61.9 < H%
ou 5.0 < nCs < 8.0
et 2.289 < MLOGP
ou nCt = 3.0
69.13 56 67 70
89 2.0 < metallic
et 1.0 < medicinal
et 1.0 < smoky < 2.0
ou 8.0 < animal
nO < 0.0
ou 1.0 < nArOH
et O% < 10.7
et nCs < 0.0
68.42 13 15 17
90 watery < 1.0
et animal < 0.0
et 1.0 < balsamic
ou honey = 6.0
8.0 < nCsp2 < 15.0
ou 1.0 < nR07
et 17.07 < TPSA(Tot) < 37.3
ou 0.922 < MLOGP < 1.312
67.34 33 39 43
91 4.0 < watery
ou 1.0 < erogenic
et medicinal < 0.0
ou 4.0 < woody < 7.0
23.181 < Sv < 25.332
ou 2.2 < O% < 3.3
ou 1.0 < nArCO
et 316.078 < SAtot < 438.243
66.66 36 49 41
92 erogenic = 1.0
ou 3.0 < dusty
et medicinal < 0.0
et 1.0 < woody
35.6 < C% < 39.3
ou 3.4 < N% < 5.0
et 16.456 < Sv < 25.805
et nCsp2 < 6.0
64.51 20 25 26
93 fruity < 0.0
et buttery < 0.0
ou 3.0 < woody
et green < 2.0
1.0 < nCq
ou 1.0 < nCrt
ou 1.0 < nArOH
et RBN < 5.0
64.19 52 69 64
94 citrusy = 2.0
ou 2.0 < lavender
et watery < 3.0
et medicinal < 0.0
1.127 < Mi < 1.138
et nR=Ct = 1.0
ou 186.33 < MW < 186.38
et -0.877 < Hy
61.9 13 19 15
95 5.0 < animal nAB = 10.0
et 3.17 < Uc < 3.585
60.0 3 5 3
96 5.0 < animal 8.0 < nBM < 11.0
et nAB = 10.0
60.0 3 5 3

Qualités

Medicinal Coniferous Lavender Earthy Balsamic Fruity Tart Aldehyde Sourish Honey Animal Floral Green Smoky Sweet Fatty Buttery Anisic Minty Dusty Aromatic Fresh Vegetable Erogenic Citrusy Woody Powdery Spicy Watery Metallic

Propriétés physico-chimiques

Code Description Catégorie Sous-catégorie
nCrq number of ring quaternary C(sp3) Functional group counts Basic descriptors
nCsp2 number of sp2 hybridized Carbon atoms Constitutional indices Basic descriptors
nROR number of ethers (aliphatic) Functional group counts Basic descriptors
nRCOOR number of esters (aliphatic) Functional group counts Basic descriptors
SAtot total surface area from P_VSA-like descriptors Molecular properties Basic descriptors
H% percentage of H atoms Constitutional indices Basic descriptors
nROH number of hydroxyl groups Functional group counts Basic descriptors
nRCOOH number of carboxylic acids (aliphatic) Functional group counts Basic descriptors
RBN number of rotatable bonds Constitutional indices Basic descriptors
N% percentage of N atoms Constitutional indices Basic descriptors
Ui unsaturation index Molecular properties Basic descriptors
nAT number of atoms Constitutional indices Basic descriptors
nCt number of total tertiary C(sp3) Functional group counts Basic descriptors
nCs number of total secondary C(sp3) Functional group counts Basic descriptors
TPSA(Tot) topological polar surface area using N,O,S,P polar contributions Molecular properties Basic descriptors
nHDon number of donor atoms for H-bonds (N and O) Functional group counts Basic descriptors
nCconj number of non-aromatic conjugated C(sp2) Functional group counts Basic descriptors
nCq number of total quaternary C(sp3) Functional group counts Basic descriptors
Uc unsaturation count Molecular properties Basic descriptors
nCp number of terminal primary C(sp3) Functional group counts Basic descriptors
Hy hydrophilic factor Molecular properties Basic descriptors
nO number of Oxygen atoms Constitutional indices Basic descriptors
nN number of Nitrogen atoms Constitutional indices Basic descriptors
nOHt number of tertiary alcohols Functional group counts Basic descriptors
nOHs number of secondary alcohols Functional group counts Basic descriptors
nArCOOR number of esters (aromatic) Functional group counts Basic descriptors
nOHp number of primary alcohols Functional group counts Basic descriptors
nH number of Hydrogen atoms Constitutional indices Basic descriptors
nAB number of aromatic bonds Constitutional indices Basic descriptors
nDB number of double bonds Constitutional indices Basic descriptors
nSK number of non-H atoms Constitutional indices Basic descriptors
nC number of Carbon atoms Constitutional indices Basic descriptors
nR=Ct number of aliphatic tertiary C(sp2) Functional group counts Basic descriptors
nR=Cs number of aliphatic secondary C(sp2) Functional group counts Basic descriptors
nR07 number of 7-membered rings Ring descriptors Basic descriptors
nR06 number of 6-membered rings Ring descriptors Basic descriptors
nR05 number of 5-membered rings Ring descriptors Basic descriptors
nArNO2 number of nitro groups (aromatic) Functional group counts Basic descriptors
nR04 number of 4-membered rings Ring descriptors Basic descriptors
nR=Cp number of terminal primary C(sp2) Functional group counts Basic descriptors
nRCHO number of aldehydes (aliphatic) Functional group counts Basic descriptors
nCar number of aromatic C(sp2) Functional group counts Basic descriptors
nHAcc number of acceptor atoms for H-bonds (N,O,F) Functional group counts Basic descriptors
nHet number of heteroatoms Constitutional indices Basic descriptors
nCbH number of unsubstituted benzene C(sp2) Functional group counts Basic descriptors
Sv sum of atomic van der Waals volumes (scaled on Carbon atom) Constitutional indices Basic descriptors
nArCO number of ketones (aromatic) Functional group counts Basic descriptors
nArCHO number of aldehydes (aromatic) Functional group counts Basic descriptors
nPyridines number of Pyridines Functional group counts Basic descriptors
nArOR number of ethers (aromatic) Functional group counts Basic descriptors
C% percentage of C atoms Constitutional indices Basic descriptors
Mi mean first ionization potential (scaled on Carbon atom) Constitutional indices Basic descriptors
O% percentage of O atoms Constitutional indices Basic descriptors
nArOH number of aromatic hydroxyls Functional group counts Basic descriptors
nBT number of bonds Constitutional indices Basic descriptors
ARR aromatic ratio Ring descriptors Basic descriptors
Se sum of atomic Sanderson electronegativities (scaled on Carbon atom) Constitutional indices Basic descriptors
nCIC number of rings (cyclomatic number) Ring descriptors Basic descriptors
nBM number of multiple bonds Constitutional indices Basic descriptors
nCb- number of substituted benzene C(sp2) Functional group counts Basic descriptors
MW molecular weight Constitutional indices Basic descriptors
MLOGP Moriguchi octanol-water partition coeff. (logP) Molecular properties Basic descriptors
nRCO number of ketones (aliphatic) Functional group counts Basic descriptors
nCrt number of ring tertiary C(sp3) Functional group counts Basic descriptors
nCrs number of ring secondary C(sp3) Functional group counts Basic descriptors
nCsp3 number of sp3 hybridized Carbon atoms Constitutional indices Basic descriptors

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