1 | Diamant
| C
| X | 1 |
2 | Brom-chlor-fluor-methan (R/S-Enantiomere)
| CHBrClF
| MMD | 2 |
3 | Bromoform (Tribrom-methan)
| CHBr3
| AM1 | 1 |
4 | Chloroform (Trichlor-methan)
| CHCl3
| AM1 | 1 |
5 | Fluoroform (Trifluor-methan)
| CHF3
| AM1 | 1 |
6 | Iodoform (Triiod-methan)
| CHI3
| AM1 | 1 |
7 | Blausäure (HCN)
| CHN
| DFT | 1 |
8 | Bromfluormethan
| CH2BrF
| DFT | 1 |
9 | Methylenchlorid (Dichlormethan)
| CH2Cl2
| MMD | 1 |
10 | Methylenfluorid (Difluormethan)
| CH2F2
| MMD | 1 |
11 | Formaldehyd (Methanal)
| CH2O
| MMD | 1 |
12 | Ameisensäure (Methansäure)
| CH2O2
| MMD | 1 |
13 | Kohlensäure
| CH2O3
| DFT | 1 |
14 | Methylbromid (Brommethan)
| CH3Br
| MMD | 1 |
15 | Methylchlorid (Chlormethan)
| CH3Cl
| MMD | 1 |
16 | Methylfluorid (Fluormethan)
| CH3F
| MMD | 1 |
17 | Methyliodid (Iodmethan)
| CH3I
| MMD | 1 |
18 | Methyldiazonium
| CH3N2+
| DFT | 1 |
19 | Methylnitrit
| CH3NO2
| DFT | 1 |
20 | Methylnitrat
| CH3NO3
| DFT | 1 |
21 | Isothiocyanatosilan
| CH3NSSi
| MMD | 1 |
22 | Methan
| CH4
| MMD | 1 |
23 | Harnstoff
| CH4N2O
| X | 1 |
24 | Methanol
| CH4O
| MMD | 1 |
25 | Methandiol (Formaldehyd-hydrat)
| CH4O2
| MMD | 1 |
26 | Methylmercaptan (Methanthiol)
| CH4S
| MMD | 1 |
27 | Methylamin
| CH5N
| DFT | 1 |
28 | Methylammonium-Ion
| CH6N+
| MMD | 1 |
29 | Halon 1211 (Brom(chlor)difluormethan)
| CBrClF2
| MMD | 1 |
30 | Halon 1301 (Bromtrifluormethan)
| CBrF3
| MMD | 1 |
31 | Frigen R12 (Dichlor-difluor-methan)
| CCl2F2
| MMD | 1 |
32 | Phosgen
| CCl2O
| DFT | 1 |
33 | Tetrachlorkohlenstoff
| CCl4
| MMD | 1 |
34 | Kohlendioxid
| CO2
| DFT | 1 |
35 | Carbonat
| CO32-
| DFT | 1 |
36 | (R)/(S)-Halothan (2-Brom-2-chlor-1,1,1-trifluor-ethan) Enantiomere
| C2HBrClF3
| MMD | 2 |
37 | Chloral (Trichloracetaldehyd)
| C2HCl3O
| MMD | 1 |
38 | Trichloressigsäure
| C2HCl3O2
| MMD | 1 |
39 | Trifluoressigsäure
| C2HF3O2
| MMD | 1 |
40 | Acetylen (Ethin)
| C2H2
| MMD | 1 |
41 | Glyoxal
| C2H2O2
| DFT | 1 |
42 | Oxalsäure
| C2H2O4
| DFT | 1 |
43 | Dibrom-dichlor-ethan (Konfigurations-Isomere)
| C2H2Br2Cl2
| MMD | 3 |
44 | Dichlorethen (E/Z-, trans/cis-Konformere)
| C2H2Cl2
| DFT | 2 |
45 | Dichloressigsäure
| C2H2Cl2O2
| MMD | 1 |
46 | Difluorethen (E/Z-, trans/cis-Konformere)
| C2H2F2
| DFT | 2 |
47 | Frigen R134a (1,1,1,2-Tetrafluorethane)
| C2H2F4
| MMD | 1 |
48 | Vinylchlorid
| C2H3Cl
| DFT | 1 |
49 | Chloressigsäure
| C2H3ClO2
| MMD | 1 |
50 | Acetonitril
| C2H3N
| AM1 | 1 |
51 | Ethen (Ethylen)
| C2H4
| MMD | 1 |
52 | 1-Brom-1-chlor-ethan (Konfigurations-Isomere: S/R)
| C2H4BrCl
| MMD | 2 |
53 | Acetaldehyd (Vinylalkohol) / Ethanal (Ethenol) - Tautomere
| C2H4O
| DFT | 2 |
54 | Essigsäure (Ethansäure)
| C2H4O2
| AM1 | 1 |
55 | Peroxyessigsäure (Peressigsäure)
| C2H4O3
| MMD | 1 |
56 | Primärozonid-Ethen
| C2H4O3
| DFT | 1 |
57 | Sekundärozonid-Ethen
| C2H4O3
| DFT | 1 |
58 | Bromethan (Ethylbromid)
| C2H5Br
| MMD | 1 |
59 | Acetamid (Essigsäureamid)
| C2H5NO
| MMD | 1 |
60 | Ethan (Konformere: gestaffelt/ekliptisch)
| C2H6
| MMD | 2 |
61 | Ethanol (Ethylalkohol)
| C2H6O
| MMD | 1 |
62 | Dimethylether
| C2H6O
| MMD | 1 |
63 | Acetaldehyd-hydrat (1,1-Dihydroxy-ethan)
| C2H6O2
| MMD | 1 |
64 | Glykol (Ethylenglykol; Ethan-1,2-diol; 1,2-Dihydroxy-ethan)
| C2H6O2
| MMD | 1 |
65 | Ethylmercaptan (Ethanthiol)
| C2H6S
| MMD | 1 |
66 | Dimethylsulfid
| C2H6S
| DFT | 1 |
67 | Dimethylsulfoxid (DMSO)
| C2H6OS
| DFT | 1 |
68 | Dimethylsulfon
| C2H6O2S
| DFT | 1 |
69 | Methylsulfonsäure-methylester
| C2H6O3S
| DFT | 1 |
70 | Dimethylamin
| C2H7N
| DFT | 1 |
71 | Ethylamin
| C2H7N
| MMD | 1 |
72 | Ethylammonium-Ion
| C2H8N+
| MMD | 1 |
73 | Dimethylammonium-Ion
| C2H8N+
| MMD | 1 |
74 | Frigen R113 (1,1,2-Trichlor-1,2,2-trifluorethan)
| C2Cl3F3
| MMD | 1 |
75 | Frigen R113a (1,1,2-Trichlor-1,2,2-trifluorethan)
| C2Cl3F3
| MMD | 1 |
76 | Tetrafluorethen
| C2F4
| DFT | 1 |
77 | Oxalat-dianion
| C2O42-
| DFT | 1 |
78 | Frigen R1234yf (2,3,3,3-Tetrafluorprop-1-en)
| C3H2F4
| MMD | 1 |
79 | Acrylnitril
| C3H3N
| MMD | 1 |
80 | Oxazol
| C3H3NO
| AM1 | 1 |
81 | Isoxazol
| C3H3NO
| AM1 | 1 |
82 | Allen
| C3H4
| AM1 | 1 |
83 | Cyclopropen
| C3H4
| DFT | 1 |
84 | Imidazol
| C3H4N2
| AM1 | 1 |
85 | Pyrazol
| C3H4N2
| AM1 | 1 |
86 | Acrolein (Cis-/Trans-Isomere)
| C3H4O
| DFT | 2 |
87 | Acrylsäure (Propensäure)
| C3H4O2
| MMD | 1 |
88 | Brenztraubensäure
| C3H4O3
| DFT | 1 |
89 | Malonsäure (2 Konformationen)
| C3H4O4
| MMD | 2 |
90 | Allyl-Kation
| C3H5+
| DFT | 1 |
92 | 2-Brompropionsäure (2S/2R-Enantiomere)
| C3H5BrO2
| MMD | 2 |
93 | Acetaldehyd-cyanhydrin
| C3H5NO
| MMD | 1 |
94 | Cyclopropan
| C3H6
| DFT | 1 |
95 | Propen
| C3H6
| DFT | 1 |
96 | 2-Brom-2-chlor-propan
| C3H6BrCl
| MMD | 1 |
97 | Propionaldehyd (Propanal)
| C3H6O
| MMD | 1 |
98 | Aceton (Propanon)
| C3H6O
| AM1 | 1 |
99 | Methyl-vinyl-ether (Methoxy-ethen)
| C3H6O
| MMD | 1 |
100 | 2-Methyl-oxiran Propenoxid (S/R-Enantiomere)
| C3H6O
| MMD | 2 |
101 | Propionsäure Propansäure
| C3H6O2
| MMD | 1 |
102 | Ameisensäureethylester (Ethylformiat)
| C3H6O2
| MMD | 1 |
103 | Triosen: Aldotriosen/Ketotriose (Konfigurations-Isomere)
| C3H6O3
| MMD | 3 |
104 | L/D-(R/S-)Glycerinaldehyd (Enantiomere)
| C3H6O3
| MMD | 2 |
105 | L/D-Milchsäure (2-Hydroxypropansäure); (Enantiomere)
| C3H6O3
| MMD | 2 |
106 | Prop-2-en-1-thiol
| C3H6S
| MMD | 1 |
107 | 1-Brom-propan und 2-Brom-propan (Konstitutions-Isomere)
| C3H7Br
| MMD | 2 |
108 | 1-Chlor-propan und 2-Chlor-propan (Konstitutions-Isomere)
| C3H7Cl
| MMD | 2 |
109 | 1-Fluor-propan und 2-Fluor-propan (Konstitutions-Isomere)
| C3H7F
| MMD | 2 |
110 | 1-Iod-propan und 2-Iod-propan (Konstitutions-Isomere)
| C3H7I
| MMD | 2 |
111 | DMF Dimethylformamid
| C3H7NO
| DFT | 1 |
112 | Aceton-oxim
| C3H7NO
| DFT | 1 |
113 | N-Methyl-acetamid
| C3H7NO
| AM1 | 1 |
114 | Ethyl-urethan (Ethyl-carbamat)
| C3H7NO2
| MMD | 1 |
115 | L/D-Alanin (Enantiomere)
| C3H7NO2
| X | 2 |
116 | L/D-Cystein (Enantiomere)
| C3H7NO2S
| DFT | 2 |
117 | L/D-Serin (Enantiomere)
| C3H7NO3
| DFT | 2 |
118 | Propan
| C3H8
| MMD | 1 |
119 | Propanol (Propan-1-ol)
| C3H8O
| MMD | 1 |
120 | Isopropanol (Propan-2-ol)
| C3H8O
| MMD | 1 |
121 | Ethyl-methyl-ether
| C3H8O
| MMD | 1 |
122 | Acetaldehyd-halbacetal
| C3H8O2
| MMD | 1 |
123 | Glycerin (Glycerol)
| C3H8O3
| MMD | 1 |
124 | Ethyl-methyl-sulfid
| C3H8S
| DFT | 1 |
125 | Propan-1-thiol
| C3H8S
| MMD | 1 |
126 | Ethyl-methyl-sulfoxid
| C3H8OS
| DFT | 1 |
127 | Ethyl-methyl-sulfon
| C3H8O2S
| DFT | 1 |
128 | Methylsulfonsäure-ethylester
| C3H8O3S
| DFT | 1 |
129 | Trimethyl-borat
| C3H9BO3
| DFT | 1 |
130 | Isopropylamin
| C3H9N
| MMD | 1 |
131 | Trimethylamin
| C3H9N
| DFT | 1 |
132 | Methylethylamin
| C3H9N
| MMD | 1 |
133 | Propylamin
| C3H9N
| MMD | 1 |
134 | 1,3,5-Triazinan (Hexahydro-1,3,5-triazin)
| C3H9N3
| MMD | 1 |
135 | Trimethyl-phosphat (Phosphorsäuretrimethylester)
| C3H9O4P
| DFT | 1 |
136 | Trimethylsulfonium
| C3H9S+
| DFT | 1 |
137 | Propylammonium-Ion
| C3H10N+
| MMD | 1 |
138 | Trimethylammonium-Ion
| C3H10N+
| MMD | 1 |
139 | Chlormethylenmalodinitril
| C4HClN2
| DFT | 1 |
140 | cis-Dicyan-ethylen
| C4H2N2
| MMD | 1 |
141 | trans-Dicyan-ethylen
| C4H2N2
| MMD | 1 |
142 | 1,2-Dicyan-ethylene (cis/trans)
| C4H2N2
| MMD | 2 |
143 | Maleinsäureanhydrid
| C4H2O3
| MMD | 1 |
144 | Oxalacetat (Keto/Enol)
| C4H2O5
| DFT | 2 |
145 | Furan
| C4H4O
| AM1 | 1 |
146 | Pyrimidin
| C4H4N2
| DFT | 1 |
147 | Uracil
| C4H4N2O2
| DFT | 1 |
148 | cis-/trans-Butendisäure (Konfigurations-Isomere: Maleinsäure/Fumarsäure)
| C4H4O4
| AM1 | 2 |
149 | Thiophen
| C4H4S
| AM1 | 1 |
150 | Chloropren (2-Chlor-1,3-butadien)
| C4H5Cl
| DFT | 2 |
151 | Pyrrol
| C4H5N
| AM1 | 1 |
152 | Methacrylnitril
| C4H5N
| MMD | 1 |
153 | Cytosin
| C4H5N3O
| DFT | 1 |
154 | Butadien (s-trans / s-cis)
| C4H6
| DFT | 2 |
155 | But-1-in
| C4H6
| MMD | 1 |
156 | Cyclobuten
| C4H6
| DFT | 1 |
157 | Dibrombuten (Isomere)
| C4H6Br2
| MMD | 3 |
158 | (S)/(R)-1,1,1-Trichlor-3-iod-2-methyl-propan
| C4H6Cl3I
| DFT | 2 |
159 | Imidodithiokohlensäurederivat
| C4H6N2S2
| DFT | 1 |
160 | But-2-enal (Crotonaldehyd) / But-3-enal (Isomere)
| C4H6O
| MMD | 2 |
161 | Methyl-vinyl-keton But-3-en-2-on
| C4H6O
| MMD | 1 |
162 | Vinylacetat
| C4H6O2
| DFT | 1 |
163 | Acrylsäure-methyl-ester
| C4H6O2
| MMD | 1 |
164 | Essigsäure-anhydrid (Acetanhydrid)
| C4H6O3
| DFT | 1 |
165 | L/D-(S/R-)Äpfelsäure (Enantiomere)
| C4H6O5
| AM1 | 2 |
166 | Weinsäuren D/L und meso (Konfigurations-Isomere)
| C4H6O6
| AM1 | 3 |
167 | 2-Brom-but-1-en
| C4H7Br
| MMD | 1 |
168 | Butyronitril
| C4H7N
| MMD | 1 |
169 | Cyclobutan
| C4H8
| MMD | 1 |
170 | 1-Buten
| C4H8
| MMD | 1 |
171 | cis/trans-2-Buten
| C4H8
| MMD | 2 |
172 | Isobuten (2-Methyl-propen)
| C4H8
| DFT | 1 |
174 | (2S,3S)/(2R,3R)-2-Brom-3-chlor-butane (Konfigurations-Isomere)
| C4H8BrCl
| MMD | 2 |
177 | 2,2-Dibrombutan
| C4H8Br2
| MMD | 1 |
178 | Senfgas
| C4H8Cl2S
| MMD | 1 |
179 | n-Butyraldehyd (Butanal)
| C4H8O
| MMD | 1 |
180 | Butan-2-on (Methyl-ethyl-keton)
| C4H8O
| MMD | 1 |
181 | But-1-en-2-ol
| C4H8O
| MMD | 1 |
182 | But-1-en-2-ol / Butan-2-on (Tautomere)
| C4H8O
| MMD | 2 |
183 | Tetrahydrofuran (THF)
| C4H8O
| DFT | 1 |
184 | (2S)/(2R)-2-Hydroxy-tetrahydrofuran ((2S)/(2R)-Oxolan-2-ol) (Enantiomere)
| C4H8O2
| MMD | 2 |
185 | Buttersäure (Butansäure)
| C4H8O2
| MMD | 1 |
186 | Essigsäure-ethylester (Ethylacetat)
| C4H8O2
| AM1 | 1 |
187 | (3S)/(3R)-3-Hydroxybutanal (Aldol) (Enantiomere)
| C4H8O2
| MMD | 2 |
188 | Dioxan
| C4H8O2
| AM1 | 1 |
189 | Essigsäure (H-Brücken-Dimer)
| C4H8O4
| DFT | 1 |
190 | L/D-Erythrosen und L/D-Threosen (Tetrosen) (Konfigurations-Isomere)
| C4H8O4
| AM1 | 4 |
191 | (2E)-But-2-en-1-thiol
| C4H8S
| MMD | 1 |
192 | 2-Brombutan (Enantiomere)
| C4H9Br
| MMD | 2 |
193 | 2-Brom-2-methyl-propan (tert-Butylbromid)
| C4H9Br
| MMD | 1 |
194 | 1- und 2-Chlor-2-methyl-propan (Konstitutions-Isomere)
| C4H9Cl
| MMD | 2 |
195 | 1-Iod-butan (n-Butyliodid)
| C4H9I
| MMD | 1 |
196 | Trimethyl-imin
| C4H9N
| DFT | 1 |
197 | Pyrrolidin
| C4H9N
| MMD | 1 |
198 | n-Butan (Konformere)
| C4H10
| MMD | 3 |
199 | Iso-butan
| C4H10
| MMD | 1 |
200 | Butan-1-ol
| C4H10O
| AM1 | 1 |
201 | (R)/(S)-Butan-2-ol (Enantiomere)
| C4H10O
| MMD | 2 |
202 | tert-Butanol
| C4H10O
| MMD | 1 |
203 | Diethylether | C4H10O | AM1 | 1 |
204 | 1,4-Butandiol
| C4H10O2
| MMD | 1 |
205 | 1,1-Dimethoxyethane (Acetaldehyd-vollacetal)
| C4H10O2
| MMD | 1 |
206 | 1,2-Dimethoxyethan (Glyme)
| C4H10O2
| MMD | 1 |
207 | Trimethoxymethan (Orthoameisensäuretrimethylester)
| C4H10O3
| MMD | 1 |
208 | (S)/(R)-2-Butylamin (Enantiomere)
| C4H11N
| DFT | 2 |
209 | Tetramethylammonium
| C4H12N+
| DFT | 1 |
210 | Purin
| C5H4N4
| DFT | 1 |
211 | Cyclopentadienid (Cyclopenta-2,4-dien-1-id)
| C5H5-
| DFT | 1 |
212 | Pyridin
| C5H5N
| AM1 | 1 |
213 | Cyanmethacrylat
| C5H5NO2
| DFT | 1 |
214 | Adenin
| C5H5N5
| DFT | 1 |
215 | Guanin
| C5H5N5O
| DFT | 1 |
216 | Cyclopentadien
| C5H6
| DFT | 1 |
217 | 1-Brom-2-chlor-cyclopenten
| C5H6BrCl
| MMD | 1 |
218 | Thymin
| C5H6N2O2
| DFT | 1 |
219 | Cyclopentenylium
| C5H7+
| DFT | 1 |
220 | Cyclopenten
| C5H8
| DFT | 1 |
221 | Penta-1,2-dien
| C5H8
| MMD | 1 |
222 | Penta-1,3-dien
| C5H8
| AM1 | 1 |
223 | Penta-1,4-dien
| C5H8
| AM1 | 1 |
224 | 3-Methyl-1,2-butadien (1,1-Dimethyl-allen)
| C5H8
| AM1 | 1 |
225 | (M)/(P)-Penta-2,3-dien (1,3-Dimethyl-allen) (Enantiomere)
| C5H8
| MMD | 2 |
226 | Pent-1-in
| C5H8
| MMD | 1 |
227 | Isopren (2-Methyl-1,3-butadien) (Konformere)
| C5H8
| DFT | 2 |
228 | 1,2-Difluor-cyclopentane (Konfigurations-Isomere)
| C5H8F2
| MMD | 3 |
229 | L/D-Glutamat (L/D-Glutaminsäure-Anion)
| C5H8NO4-
| MMD | 2 |
230 | Cyclopentanon
| C5H8O
| MMD | 1 |
231 | Pentane-2,4-dione; (3Z)-4-Hydroxy-pent-3-en-2-on; Acetylaceton (Keto-/Enol-Tautomere)
| C5H8O2
| MMD | 2 |
232 | Methyl-methacrylat
| C5H8O2
| DFT | 1 |
233 | Lävulinsäure (4-Oxo-pentansäure)
| C5H8O3
| MMD | 1 |
234 | Pentacyanin
| C5H9N2+
| DFT | 1 |
235 | Histamin
| C5H9N3
| MMD | 1 |
236 | L/D-Prolin (Zwitterionen, Betaine)
| C5H9NO2
| MMD | 2 |
237 | Pent-1-en
| C5H10
| MMD | 1 |
238 | cis-Pent-2-en ( (2Z)-Pent-2-en)
| C5H10
| MMD | 1 |
239 | trans-Pent-2-en ( (2E)-Pent-2-en)
| C5H10
| MMD | 1 |
240 | Cyclopentan
| C5H10
| DFT | 1 |
241 | 3-Methyl-butanal
| C5H10O
| MMD | 1 |
242 | Pentan-2-on (Diethylketon)
| C5H10O
| MMD | 1 |
243 | Valeriansäure (Pentansäure)
| C5H10O2
| MMD | 1 |
244 | (2R)-Methylbuttersaeure
| C5H10O2
| MMD | 1 |
245 | Buttersäure-methylester (Methylbutyrat)
| C5H10O2
| MMD | 1 |
246 | alpha/beta-D-2-Desoxyribofuranose (Desoxyribose) (Anomere)
| C5H10O4
| MMD | 2 |
247 | alpha/beta-D-Ribo-furanosen und -pyranosen (Ribose) (Isomere)
| C5H10O5
| MMD | 4 |
248 | Cyclopentanthiol
| C5H10S
| MMD | 1 |
249 | (2S,3R)-2-Chloropentan-3-ol
| C5H11ClO
| MMD | 1 |
250 | Piperidin
| C5H11N
| MMD | 1 |
251 | L/D-Valin (Enantiomere)
| C5H11NO2
| MMD | 2 |
252 | Pentan Isomere (n-Pentan, Isopentan, Neopentan)
| C5H12
| MMD | 3 |
253 | 2-Methylbutan (Isopentan)
| C5H12
| MMD | 1 |
254 | Neopentan
| C5H12
| MMD | 1 |
255 | Pentan-1-ol
| C5H12O
| MMD | 1 |
256 | (2R)/(2S)-Pentan-2-ol (Enantiomere)
| C5H12O
| MMD | 2 |
257 | Pentan-3-ol
| C5H12O
| MMD | 1 |
258 | (2R)/(2S)-2-Methylbutan-1-ol (Enantiomere)
| C5H12O
| MMD | 2 |
259 | 2-Methylbutan-2-ol
| C5H12O
| MMD | 1 |
260 | (2R)/(2S)-3-Methylbutan-2-ol (Enantiomere)
| C5H12O
| MMD | 2 |
261 | 3-Methylbutan-1-ol
| C5H12O
| MMD | 1 |
262 | 2,2-Dimethylpropan-1-ol
| C5H12O
| MMD | 1 |
263 | Methyl-tert-butyl-ether
| C5H12O
| AM1 | 1 |
264 | n-Propylacetat (Essigsäurepropylester)
| C5H12O2
| MMD | 1 |
265 | 1-(Methylsulfanyl)butane
| C5H12S
| MMD | 1 |
266 | Cadaverin
| C5H14N2
| MMD | 1 |
267 | Hexacyanoferrat(III)
| C6FeN63-
| X | 1 |
268 | 1,2,4,5-Tetrachlorbenzen
| C6H2Cl4
| MMD | 1 |
269 | Z-Hex-3-en-1,5-diin
| C6H4
| DFT | 1 |
270 | 2,4,6-Tribromphenol
| C6H3Br3O
| MMD | 1 |
271 | 1-Fluor-2,4-dinitrobenzol (DNFB, Sangers Reagenz)
| C6H3FN2O4
| MMD | 1 |
272 | 1,2-Dibrombenzen (ortho-Dibrombenzol)
| C6H4Br2
| MMD | 1 |
273 | 1-Chlor-2-fluor-benzen
| C6H4ClF
| MMD | 1 |
274 | 1,2-Dichlorbenzen (ortho-Dichlorbenzol)
| C6H4Cl2
| AM1 | 1 |
275 | 1,3-Dichlorbenzen (meta-Dichlorbenzol)
| C6H4Cl2
| AM1 | 1 |
276 | 1,4-Dichlorbenzen (para-Dichlorbenzol)
| C6H4Cl2
| AM1 | 1 |
277 | Dinitrobenzene (ortho-, meta-, para-Isomere)
| C6H4N2O4
| DFT | 3 |
278 | Brombenzen
| C6H5Br
| MMD | 1 |
279 | Chlorbenzen
| C6H5Cl
| AM1 | 1 |
280 | Fluorbenzen
| C6H5F
| MMD | 1 |
281 | Phenyldiazonium (Benzendiazonium)
| C6H5N2+
| DFT | 1 |
282 | Nitrobenzen
| C6H5NO2
| AM1 | 1 |
283 | Nitrophenol (ortho-, meta-, para-Isomere)
| C6H5NO3
| DFT | 3 |
284 | Zitronensäure (Citrat Trianion)
| C6H5O73-
| DFT | 1 |
285 | Benzen (Benzol)
| C6H6
| MMD | 1 |
286 | gamma-Hexachlorcyclohexan (Gammexan, Lindan)
| C6H6Cl6
| MMD | 1 |
287 | Phenol (Hydroxybenzen)
| C6H6O
| DFT | 1 |
288 | Benzolsulfonsäure
| C6H6O3S
| DFT | 1 |
289 | Thiophenol
| C6H6S
| MMD | 1 |
290 | Anilin (Aminobenzen)
| C6H7N
| DFT | 1 |
291 | Cyclohexa-1,3-dien
| C6H8
| MMD | 1 |
292 | (3E)-Hexa-1,3,5-trien
| C6H8
| MMD | 1 |
293 | (2E)-Hex-2-en-4-in
| C6H8
| MMD | 1 |
294 | Adipinsäuredinitril (Hexandinitril)
| C6H8N2
| MMD | 1 |
295 | Ascorbinsäure (Vitamin C)
| C6H8O6
| MMD | 1 |
296 | Isoascorbinsäure (Erythorbinsäure)
| C6H8O6
| MMD | 1 |
297 | Glucuronolacton (Glucuronsäurelacton)
| C6H8O6
| MMD | 1 |
298 | Carballicsäure (Propane-1,2-3-tricarbonsäure)
| C6H8O6
| MMD | 1 |
299 | Trisformylglycerin
| C6H8O6
| MMD | 1 |
300 | Hex-2-in
| C6H10
| MMD | 1 |
301 | 2,3-Dimethylbuta-1,3-dien (Konformere)
| C6H10
| MMD | 2 |
302 | 3,3-Dimethyl-but-1-in
| C6H10
| MMD | 1 |
303 | Cyclohexen
| C6H10
| DFT | 1 |
304 | Cyclohexen-bromonium
| C6H10Br+
| MMD | 1 |
305 | (3Z)-3-bromo-4-chlor-hex-3-en
| C6H10BrCl
| MMD | 1 |
306 | 1-Brom-3-chlor-cyclohexan (cis/trans Konstitutionsisomere)
| C6H10BrCl
| MMD | 2 |
307 | 1,2-Dibrom-cyclohexane (Konfigurations-Isomere)
| C6H10Br2
| MMD | 3 |
308 | 1,4-trans-Dibromcyclohexan (Konformere)
| C6H10Br2
| MMD | 2 |
309 | Cyclopentancarbaldehyd
| C6H10O
| MMD | 1 |
310 | Cyclohexanon/Cyclohexenol (Keto-/Enol Tautomere)
| C6H10O
| MMD | 2 |
311 | Epoxycyclohexan (Konformere)
| C6H10O
| MMD | 2 |
312 | (1S,2R)-Cyclohex-3-en-1,2-diol
| C6H10O2
| MMD | 1 |
313 | (3S)/(3R)-Hydroxy-cyclohexan-1-on (Enantiomere)
| C6H10O2
| MMD | 2 |
314 | Acetessigester (Ethyl-3-oxobutanoat; Ethyl-(2Z)-3-hydroxy-but-2-enoat (Keto-/Enol-Tautomere)
| C6H10O2
| MMD | 2 |
315 | Adipinsäure
| C6H10O4
| MMD | 1 |
316 | (1Z)-3,3-Dimethyl-1-brom-buten
| C6H11Br
| MMD | 1 |
317 | 2-Brom-cyclohexan-1-ole (Konfigurationsisomere)
| C6H11BrO
| MMD | 4 |
318 | Chlorcyclohexan
| C6H11Cl
| MMD | 1 |
319 | Caprolactam (Azepan-2-on)
| C6H11NO
| MMD | 1 |
320 | Cyclohexan (Konformere)
| C6H12
| MMD | 3 |
321 | 1,1-Dimethyl-cyclobutan
| C6H12
| MMD | 1 |
322 | 1,2-Dimethylcyclobutane (Kofigurations-Isomere)
| C6H12
| MMD | 3 |
323 | 1,3-Dimethylcyclobutane (Konfigurationsisomere)
| C6H12
| MMD | 2 |
324 | 3,3-Dimethyl-but-1-en
| C6H12
| MMD | 1 |
325 | 4-Methyl-pent-1-en
| C6H12
| MMD | 1 |
326 | (2S)-1,2-Dibrom-3,3-dimethylbutan
| C6H12Br2
| MMD | 1 |
327 | Cyclamat-Ion
| C6H12NO3S-
| MMD | 1 |
328 | Adipinsäurediamid (Hexandiamid)
| C6H12N2O2
| MMD | 1 |
329 | Cystin
| C6H12N2O4S2
| DFT | 1 |
330 | Urotropin
| C6H12N4
| MMD | 1 |
331 | Capronsäure (Hexansäure)
| C6H12O2
| MMD | 1 |
332 | Butylacetat (Essigsäurebutylester)
| C6H12O2
| MMD | 1 |
333 | cis-1,2-Cyclohexandiol (Konformere nach P/M-Helix-Nomenklatur)
| C6H12O2
| MMD | 2 |
334 | trans-1,2-Cyclohexandiol
| C6H12O2
| MMD | 1 |
335 | alpha/beta-D-Glucopyranose (D-Glucose) (Anomere)
| C6H12O6
| MMD | 2 |
336 | alpha/beta-D-Mannopyranose (D-Mannose) (Anomere)
| C6H12O6
| MMD | 2 |
337 | alpha/beta-D-Galactopyranose (D-Galactose) (Anomere)
| C6H12O6
| X | 2 |
338 | alpha/beta-D-Fructofuranose (D-Fructose) (Anomere)
| C6H12O6
| MMD | 2 |
339 | alpha-D-Sorbose
| C6H12O6
| X | 1 |
340 | alpha-D-Talose
| C6H12O6
| X | 1 |
341 | muco-Inositol
| C6H12O6
| X | 1 |
342 | 1L-chiro-Inositol
| C6H12O6
| X | 1 |
343 | Dihydroxyaceton (DHA Dimer)
| C6H12O6
| X | 1 |
344 | 1-Brom-2-ethoxy-2-methylpropan
| C6H13BrO
| MMD | 1 |
345 | 2-Chlor-2,3-dimethyl-butan
| C6H13Cl
| MMD | 1 |
346 | (3S)/(3R)-2-Chlor-2,3-dimethyl-butan (Enantiomere)
| C6H13Cl
| MMD | 2 |
347 | L/D-Leucin (Enantiomere; Zwitterionen, Betaine)
| C6H13NO2
| MMD | 2 |
348 | L/D-Isoleucin (Enantiomere; Zwitterionen, Betaine)
| C6H13NO2
| MMD | 2 |
349 | n-Hexan
| C6H14
| MMD | 1 |
350 | Hexan-1-ol
| C6H14O
| MMD | 1 |
351 | Diisopropylether
| C6H14O
| MMD | 1 |
352 | 2-Ethoxy-2-methylpropan
| C6H14O
| MMD | 1 |
353 | Triethylamin
| C6H15N
| MMD | 1 |
354 | R/S-Lysin (Enantiomere im Sauren)
| C6H15N2O2-
| MMD | 2 |
355 | Hexamethylendiamin (1,6-Diamin-hexan)
| C6H16N2
| MMD | 1 |
356 | Dimethylsulfonylylid
| C6H16O2SSi
| DFT | 1 |
357 | Benzoylchlorid
| C7H5ClO
| DFT | 1 |
358 | m-Chlorperbenzoesäure (mCPBA)
| C7H5ClO3
| MMD | 1 |
359 | Saccharin
| C7H5NO3S
| MMD | 1 |
360 | Benzaldehyd
| C7H6O
| DFT | 1 |
361 | Salicylaldehyd
| C7H6O2
| MMD | 1 |
362 | Benzoesäure
| C7H6O2
| AM1 | 1 |
363 | Peroxybenzoesäure
| C7H6O3
| DFT | 1 |
364 | Salicylsäure (2-Hydroxybenzoesäure)
| C7H6O3
| DFT | 1 |
365 | Tropylium (Cyclohepta-2,4,6-trien-1-ylium)
| C7H7+
| DFT | 1 |
366 | Benzylbromid (Brommethylbenzen)
| C7H7Br
| MMD | 1 |
367 | Bromtoluol (ortho-, meta-, para-Isomere)
| C7H7Br
| MMD | 3 |
368 | Benzamid (Benzoesäureamid)
| C7H7NO
| MMD | 1 |
369 | Benzaldehyd-oxim ( (E)-N-(phenylmethylidene)hydroxylamine)
| C7H7NO
| MMD | 1 |
370 | Nitrotoluol (ortho-, meta-, para-Isomere)
| C7H7NO2
| DFT | 3 |
371 | Toluol (Toluen)
| C7H8
| MMD | 1 |
372 | Norbornadien (Bicyclo[2.2.1]hept-2,5-dien)
| C7H8
| MMD | 1 |
373 | Tropyliden
| C7H8
| AM1 | 1 |
374 | Benzaldehyd-hydrazon ((E)-(phenylmethyliden)hydrazin)
| C7H8N2
| MMD | 1 |
375 | Theobromin
| C7H8N4O2
| MMD | 1 |
376 | Benzylalkohol (Phenylmethanol)
| C7H8O
| DFT | 1 |
377 | Anisol (Methoxybenzen, Methylphenylether)
| C7H8O
| DFT | 1 |
378 | Norbornen (Bicyclo[2.2.1]hept-2-en)
| C7H10
| MMD | 1 |
379 | Dichlorbicycloheptan
| C7H10Cl2
| MMD | 1 |
380 | 4-Dimethylaminopyridin (N,N-dimethylpyridin-4-amin, DMAP)
| C7H10N2
| DFT | 1 |
381 | Cyclopent-Pentacyanin
| C7H11N2+
| DFT | 1 |
382 | Cyclohepten
| C7H12
| DFT | 1 |
383 | Norbornan (Bicyclo[2.2.1]heptan)
| C7H12
| MMD | 1 |
384 | 1-Methylcyclohexen (Konformere)
| C7H12
| MP2 | 2 |
385 | (R)-4-Methyl-cyclohex-1-en (Konformere)
| C7H12
| MP2 | 2 |
386 | (S)-4-Methyl-cyclohex-1-en (Konformere)
| C7H12
| MP2 | 2 |
387 | Diazomethan-Angelat/Tiglat-Cycloaddukte (Isomere)
| C7H12N2O2
| MMD | 2 |
388 | Cyclohexancarbonsäure
| C7H12O2
| MMD | 1 |
389 | Malonsäure-diethylester (Diethylmalonat) Tautomere
| C7H12O4
| DFT | 2 |
390 | cis-1-Chlor-4-methyl-cyclohexan (Konformere)
| C7H13Cl
| MP2 | 2 |
391 | trans-1-Chlor-4-methyl-cyclohexan (Konformere)
| C7H13Cl
| MP2 | 2 |
392 | 1-Iod-1-methyl-cyclohexan
| C7H13I
| MMD | 1 |
393 | 1-Dimethylamino-cyclopenten (N,N-Dimethylcyclopent-1-en-1-amin)
| C7H13N
| MMD | 1 |
394 | 1,2-Dimethylcyclopentane (Konfigurationsisomere)
| C7H14
| MMD | 2 |
395 | Methyl-cyclohexan (Konformere)
| C7H14
| AM1 | 2 |
396 | Heptansäure
| C7H14O2
| MMD | 1 |
397 | 3-Methylbutylacetat (Ethansäure-isopentylester; Bananenöl)
| C7H14O2
| MMD | 1 |
398 | (7E)-Dec-7-en-2-in
| C7H16
| MMD | 1 |
399 | n-Heptan
| C7H16
| MMD | 1 |
400 | Bis(rac-tartrato-κ2O2,O3)cuprat(6−) (Tartrat-Kupfer-Komplex bei hohem pH-Wert)
| C8H4CuO126-
| X | 1 |
401 | 2,4,5-Trichlorphenoxyessigsäure
| C8H5Cl3O3
| MMD | 1 |
402 | Phenylacetylen
| C8H6
| MMD | 1 |
403 | Piperonal
| C8H6O3
| X | 1 |
404 | Phthalsäure (Benzen-1,2-dicarbonsäure)
| C8H6O4
| MMD | 1 |
405 | Terephthalsäure (Benzen-1,4-dicarbonsäure)
| C8H6O4
| MMD | 1 |
406 | Phenyl-vinylkation
| C8H7+
| DFT | 1 |
407 | Indol
| C8H7N
| AM1 | 1 |
408 | Styren (Styrol)
| C8H8
| DFT | 1 |
409 | Cyclo-octatetraen
| C8H8
| AM1 | 1 |
410 | Semibullvalen
| C8H8
| DFT | 1 |
411 | (1S)/(1R)-1,2-Dibrom-1-phenyl-ethan (Enantiomere)
| C8H8Br2
| MP2 | 2 |
412 | cis/trans-Dicyancyclohexene (Cyclohex-4-en-1,2-dicarbonitril) Isomere
| C8H8N2
| DFT | 3 |
413 | p-Tolualdehyd
| C8H8O
| MMD | 1 |
414 | Acetophenon (1-Phenylethan-1-on)
| C8H8O
| MMD | 1 |
415 | Barrelenon
| C8H8O
| DFT | 1 |
416 | Vanillin (4-Hydroxy-3-methoxybenzaldehyd)
| C8H8O3
| MMD | 1 |
417 | Mandelsäure
| C8H8O3
| DFT | 2 |
418 | (1R)/(1S)-1-Brom-ethyl-benzen (Enantiomere)
| C8H9Br
| MMD | 2 |
419 | (1R)/(1S)-1-Chlorethyl-benzen (Enantiomere)
| C8H9Cl
| MMD | 2 |
420 | Benzaldehydimin ( (Z)-Methyl(phenylmethyliden)amin)
| C8H9N
| MMD | 1 |
421 | ortho-, meta-, para-Xylol (Konfigurationsisomere)
| C8H10
| MMD | 3 |
422 | Octatetraen (Octa-1,3,5,7-tetraen)
| C8H10
| MMD | 1 |
423 | Coffein (Kaffein)
| C8H10N4O2
| MMD | 1 |
424 | exo/endo-Formyl-norbornen (Bicyclo[2.2.1]hept-5-en-2-carbaldehyde) Konfigurationsisomere
| C8H10O
| MMD | 2 |
425 | (1R)/(1S)-1-Phenylethanol (Konfigurationsisomere)
| C8H10O
| MMD | 2 |
426 | Benzaldehydhalbacetal ( (S)-Methoxy(phenyl)methanol)
| C8H10O2
| MMD | 1 |
427 | p-Toluolsulfonsäure-methylester
| C8H10O3S
| DFT | 1 |
428 | Phenethylamin (2-Phenylethanamin)
| C8H11N
| MMD | 1 |
429 | Benzaldehydhalbaminal ( (R)-(methylamino)(phenyl)methanol)
| C8H11NO
| MMD | 1 |
430 | Dopamin
| C8H11NO2
| DFT | 1 |
431 | Noradrenalin
| C8H11NO3
| DFT | 1 |
432 | 4-Vinyl-cyclohex-1-en
| C8H12
| MMD | 1 |
433 | Noradrenalinium-Kation
| C8H12NO3+
| DFT | 1 |
434 | Azo-bis-isobutyronitril
| C8H12N4
| MMD | 1 |
435 | Tropinon
| C8H13NO
| MMD | 1 |
436 | Cyclohex-Pentacyanin
| C8H13N2+
| DFT | 1 |
437 | Ethylidencyclohexan
| C8H14
| MMD | 1 |
438 | Cycloocten
| C8H14
| DFT | 1 |
439 | Bornan
| C8H14
| MMD | 1 |
440 | cis-1,2-Dimethylcyclohexan (Konformere: P/M-Helix-Nomenklatur)
| C8H16
| MMD | 2 |
441 | trans-(1R,2R)-1,2-Dimethylcyclohexan (Konformere)
| C8H16
| MMD | 2 |
442 | trans-(1S,2S)-1,2-Dimethylcyclohexan (Konformere)
| C8H16
| MMD | 2 |
443 | (1R,2R)-1-Ethyl-2-methoxycyclopentan
| C8H16O
| MMD | 1 |
444 | 12-Krone-4-ether
| C8H16O4
| DFT | 1 |
445 | (R)-2-Brom-octan
| C8H17Br
| MMD | 1 |
446 | Dipeptid Alanin-Valin (N-ala-val-CO; N-Alanyl-valin)
| C8H17N2O3
| X | 1 |
447 | n-Octan
| C8H18
| MMD | 1 |
448 | Iso-octan (2,2,4-Trimethylpentan)
| C8H18
| MMD | 1 |
449 | Octan-1-ol
| C8H18O
| MMD | 1 |
450 | 1-(tert-Butoxy)butane
| C8H18O
| MMD | 1 |
451 | Di-tert-butyl-peroxid (DTBP)
| C8H18O2
| DFT | 1 |
452 | (S)-2-Mercapto-octan
| C8H18S
| MMD | 1 |
453 | Diisopropylethylamin (DIPEA)
| C8H19N
| MMD | 1 |
454 | 2,4-Toluol-di-isocyanat (2,4-TDI)
| C9H6N2O2
| DFT | 1 |
455 | Chinolin
| C9H7N
| MMD | 1 |
456 | Isochinolin
| C9H7N
| MMD | 1 |
457 | Zimtaldehyd ( (2E)-3-phenylprop-2-enal)
| C9H8O
| MMD | 1 |
458 | Endo/Exo-Cyclopentadien-Maleinsäureanhydrid-Diels-Alder-Addukte
| C9H8O3
| MMD | 2 |
459 | Aspirin (Acetylsalicylsäure, ASS, 2-Acetoxy-benzoesäure)
| C9H8O4
| MMD | 1 |
460 | Benzoesäureethylester (Ethylbenzoat)
| C9H10O2
| MMD | 1 |
461 | p-Methoxyacetophenon
| C9H10O2
| MMD | 1 |
462 | L-Phenylalanin ((S)-Phenylalanin; Zwitterion)
| C9H11NO2
| MMD | 1 |
463 | 1-Ethyl-4-methylbenzen
| C9H12
| MMD | 1 |
464 | Cumol (Isopropylbenzen)
| C9H12
| MMD | 1 |
465 | 3,5-Dimethoxy-toluen (Teerosenduft)
| C9H12O2
| MMD | 1 |
466 | Benzaldehydvollacetal (Dimethoxymethylbenzen)
| C9H12O2
| MMD | 1 |
467 | Adrenalin
| C9H13NO3
| MMD | 1 |
468 | Benzaldehyd-Vollaminal (Methyl[(methylamino)(phenyl)methyl]amine)
| C9H14N2
| MMD | 1 |
469 | Azaheptafulven113
| C9H14N4
| DFT | 1 |
470 | (1S)/(1R)-3,4-Dimethylcyclohex-3-en-1-carbaldehyd (Enantiomere)
| C9H14O
| MMD | 2 |
471 | [(2E)-1,2-dibromohex-2-en-3-yl]cyclopropane
| C9H14Br2
| MMD | 1 |
472 | (1S,2R)-1-Ethenyl-2-methylcyclohexane
| C9H16
| MMD | 1 |
473 | (1E,2S)-1-Ethylidene-2-methylcyclohexan
| C9H16
| MMD | 1 |
474 | 1-Ethyl-2-methyl-cyclohex-1-en
| C9H16
| MMD | 1 |
475 | (1S,2S,5S)-2-Ethyl-5-methylcyclohexan-1-ol
| C9H18O
| MMD | 1 |
476 | Cyclohexyl-propyl-ether
| C9H18O
| MMD | 1 |
477 | Diazacyclopentadienylium (2,4,5-Tris-(dimethylamino)-2H-imidazolium)
| C9H18N5+
| DFT | 1 |
478 | (2S)-2-Chlor-5,5-dimethylheptan
| C9H19Cl
| MMD | 1 |
479 | n-Nonan
| C9H20
| MMD | 1 |
480 | Methylmagnesiumbromid-Diethylether-Komplex
| C9H23BrMgO2
| DFT | 1 |
481 | Naphthalin
| C10H8
| DFT | 1 |
482 | Ferrocen
| C10H10Fe
| X | 1 |
483 | Benzyliden-aceton ((3E)-4-phenylbut-3-en-2-one)
| C10H10O
| DFT | 1 |
484 | (1S)/(1R)-2-Brom-1-phenyl-ethyl-acetat (Enantiomere)
| C10H11BrO2
| MP2 | 2 |
485 | Decapentaen (Deca-1,3,5,7,9-pentaen)
| C10H12
| MMD | 1 |
486 | endo/exo-Cyclopentadien-dimere (Tricyclo-[5.2.1.0 2.6]-deca-3,8-diene) Konfigurationsisomere
| C10H12
| MMD | 4 |
487 | Serotonin
| C10H12N2O
| DFT | 1 |
488 | Eugenol
| C10H12O2
| DFT | 1 |
489 | trans/cis-Isoeugenol
| C10H12O2
| DFT | 2 |
490 | 1-Brom-2-tert-butylbenzen
| C10H13Br
| MMD | 1 |
491 | Adenosin
| C10H13N5O4
| MMD | 1 |
492 | Adenin-arabinosid
| C10H13N5O4
| MMD | 1 |
493 | n-Butyl-benzen
| C10H14
| MMD | 1 |
494 | (2S)/(2R)-Isobutyl-benzene (Enantiomere)
| C10H14
| MMD | 2 |
495 | Nikotin
| C10H14N2
| MMD | 1 |
496 | L/D-Carvon (Enantiomere)
| C10H14O
| MMD | 2 |
497 | (2S)/(2R)-2-Phenylbutan-2-ol (Enantiomere)
| C10H14O
| MMD | 2 |
498 | Myrtenal
| C10H14O
| MMD | 1 |
499 | Ephedrin
| C10H15NO
| MMD | 1 |
500 | E-Dec-7-en-2-in
| C10H16
| MMD | 1 |
501 | Adamantan
| C10H16
| MMD | 1 |
502 | D/L-Limonen (Enantiomere)
| C10H16
| MP2 | 2 |
503 | Myrcen (1-Methyl-4-(prop-1-en-2-yl)-cyclohex-1-ene)
| C10H16
| MMD | 1 |
504 | alpha-Pinen
| C10H16
| MMD | 1 |
505 | (3S)-3-Pentyl-pent-1-en-4-in
| C10H16
| MMD | 1 |
506 | Citral
| C10H16O
| MMD | 1 |
507 | Thujon
| C10H16O
| MMD | 1 |
508 | (S)-Phoracantholid J
| C10H16O2
| MMD | 1 |
509 | cis-/trans-Decalin (Konfigurationsisomere)
| C10H18
| MMD | 2 |
510 | (-)-Borneol
| C10H18O
| MMD | 1 |
511 | (+)-Isoborneol
| C10H18O
| MMD | 1 |
512 | (R)-Citronellal
| C10H18O
| MMD | 1 |
513 | Geraniol
| C10H18O
| MMD | 1 |
514 | Grandisol
| C10H18O
| MMD | 1 |
515 | Isopulegol
| C10H18O
| MMD | 1 |
516 | (-)-Menthol
| C10H20O
| MMD | 1 |
517 | cis-4-t-Butyl-cyclohexanol
| C10H20O
| MMD | 1 |
518 | trans-4-t-Butyl-cyclohexanol
| C10H20O
| MMD | 1 |
519 | Caprylsäure
| C10H20O2
| MMD | 1 |
520 | 15-Krone-5-ether
| C10H20O5
| DFT | 1 |
521 | Triazinium84
| C10H21N6+
| DFT | 1 |
522 | n-Decan
| C10H22
| MMD | 1 |
523 | beta-Naphthoesäure (Naphthalin-2-carbonsäure)
| C11H8O2
| MMD | 1 |
524 | Amidotrizoesäure 10B (3,5-Diacetamido-2,4,6-triiodobenzoesäure)
| C11H9I3N2O4
| MMD | 1 |
525 | Propa-1,2-dien-1,1,3,3-tetracarbonsäuretetramethylester
| C11H12O8
| MMD | 1 |
526 | Cyclopentadienylkation 97
| C11H13N4+
| DFT | 1 |
527 | S-Ectocarpen
| C11H16
| MMD | 1 |
528 | p-Toluolsulfonsäure-n-butylester
| C11H16O3S
| MMD | 1 |
529 | Tetrodotoxin (Nervengift)
| C11H18N3O8+
| X | 1 |
530 | Acetylneuraminsäure
| C11H19NO9
| MMD | 1 |
531 | Tetradimethylaminoallen
| C11H24N4
| DFT | 1 |
532 | Dioxin (2,3,7,8-Tetrachlordibenzodioxin)
| C12H4Cl4O2
| MMD | 1 |
533 | 7.7-(S.S'-Vinylendimercapto)-8.8-dicyan-p-benzochinodimethan
| C12H6N2S2
| DFT | 1 |
534 | Aldrin
| C12H8Cl6
| MMD | 1 |
535 | Carbazol
| C12H9N
| MMD | 1 |
536 | Biphenyl
| C12H10
| DFT | 1 |
537 | trans-/cis-Azobenzene (Konfigurationsisomere)
| C12H10N2
| DFT | 2 |
538 | Azachromophor-B-68
| C12H12N1O
| DFT | 1 |
539 | Bis-(dimethylamino)-cyclopropenylium-pentacarbonyl-Mn-Komplex
| C12H12MnN2O5
| DFT | 1 |
540 | all-trans-Dodeca-hexaen
| C12H14
| MMD | 1 |
541 | N-Methyltryptophan (Abrin)
| C12H14N2O2
| MMD | 1 |
542 | Bufotenin
| C12H16N2O
| DFT | 1 |
543 | p-Di-isopropyl-benzen
| C12H18
| MMD | 1 |
544 | Tetrapeptid (ala-ala-ala-ala)
| C12H22N4O5
| DFT | 1 |
545 | (5S/5R)-5-Ethenyl-decansäure (Konfigurationsisomere)
| C12H2202
| MMD | 2 |
546 | Disaccharid Saccharose, Sucrose, Zucker (Glucose-alpha(1-2)-Fructofuranose)
| C12H22011
| X | 1 |
547 | Disaccharid Cellobiose (Glucose-beta(1-4)-Glucose)
| C12H22011
| DFT | 1 |
548 | Disaccharid Gentiobiose (Glucose-beta(1-6)-Glucose)
| C12H22011
| DFT | 1 |
549 | Disaccharid Isomaltose (Glucose-alpha(1-6)-Glucose)
| C12H22011
| DFT | 1 |
550 | Disaccharid Lactose (Galactose-beta(1-4)-Glucose)
| C12H22011
| DFT | 1 |
551 | Disaccharid Lactulose (Galactose-beta(1-4)-Fructose)
| C12H22011
| DFT | 1 |
552 | Disaccharid Laminaribiose (Glucose-beta(1-3)-Glucose)
| C12H22011
| DFT | 1 |
553 | Disaccharid beta-Maltose (Glucose-alpha(1-4)-Glucose)
| C12H22011
| DFT | 1 |
554 | Disaccharid Melibiose (Galactose-alpha(1-6)-Glucose)
| C12H22011
| DFT | 1 |
555 | 18-Krone-6-ether Kalium-Komplex
| C12H24KO6
| X | 1 |
556 | Laurinsäure
| C12H24O2
| MMD | 1 |
557 | 18-Krone-6-ether
| C12H24O6
| X | 1 |
558 | Fluoren
| C13H10
| MMD | 1 |
559 | (R)/(S)-Thalidomid (Contergan) (Enantiomere)
| C13H10N2O4
| MMD | 2 |
560 | Benzophenon (Diphenylketon)
| C13H10O
| DFT | 1 |
561 | Mycomycin
| C13H10O2
| AM1 | 1 |
562 | Benzhydrol (Diphenylmethanol)
| C13H12O
| MMD | 1 |
563 | Hexachlorophen
| C13H6Cl6O2
| MMD | 1 |
564 | Ambroxol
| C13H18Br2N2O
| MMD | 1 |
565 | Ferrocenyl-dimethylallyl-kation 82
| C13H18FeN
| DFT | 1 |
566 | beta-Ionon
| C13H20O
| AM1 | 1 |
567 | Dicyclohexyl-carbodiimid
| C13H22N2
| DFT | 1 |
568 | Tridecansäure
| C13H26O2
| MMD | 1 |
569 | Anthracen
| C14H10
| MMD | 1 |
570 | Phenanthren
| C14H10
| MMD | 1 |
571 | Dibenzoyl-peroxid (DBPO)
| C14H10O4
| DFT | 1 |
572 | trans/cis-Stilben (Konfigurationsisomere)
| C14H12
| DFT | 2 |
573 | Stilben-epoxide (2,3-Diphenyl-oxiran) Konfigurationsisomere
| C14H12O
| MMD | 3 |
574 | trans/cis-Resveratrol (Konfigurationsisomere)
| C14H12O3
| DFT | 2 |
575 | Primärozonid-trans-Stilben
| C14H12O3
| DFT | 1 |
576 | Sekundärozonid-trans-Stilben
| C14H12O3
| DFT | 1 |
577 | 1,2-Diphenyl-ethan-1,2-diole (Konfigurationsisomere)
| C14H14O2
| MMD | 3 |
578 | S-Naproxen
| C14H14O3
| DFT | 1 |
579 | p-Dimethylamino-azobenzen
| C14H15N3
| DFT | 1 |
580 | Aspartam (Zwitterion)
| C14H18N2O5
| MMD | 1 |
581 | Dichlordiphenyltrichlorethan (DDT)
| C14H19Cl5
| MMD | 1 |
582 | [(1S,2R)-2-Ethylcyclohexyl]-benzen
| C14H20
| MMD | 1 |
583 | Gephyromantolid A ( (3S,7E,11R)-3,7,11-Trimethyl-1-oxacyclododec-7-en-2-one)
| C14H24O2
| DFT | 1 |
584 | Myristinsäure
| C14H28O2
| MMD | 1 |
585 | 1,3,6-Trihydroxy-2-methylanthrachinon (Anthrachinon-Farbstoff)
| C15H10O5
| DFT | 1 |
586 | 3-Methoxychrysazin (Anthrachinon-Farbstoff)
| C15H10O5
| DFT | 1 |
587 | 3-Methylpurpurin (Anthrachinon-Farbstoff)
| C15H10O5
| DFT | 1 |
588 | 8-Hydroxyrubiadin (Anthrachinon-Farbstoff)
| C15H10O5
| DFT | 1 |
589 | Purpurin-1-methylether (Anthrachinon-Farbstoff)
| C15H10O5
| DFT | 1 |
590 | Fluorenyl-methoxy-carbonylchlorid (Fmoc)
| C15H11ClO2
| MMD | 1 |
591 | Pelargonidin
| C15H11O5+
| DFT | 1 |
592 | Benzoxepin166a
| C15H14N2O2
| DFT | 1 |
593 | Bisphenol-A (4-[2-(4-hydroxyphenyl)-propan-2-yl]phenol)
| C15H1602
| DFT | 1 |
594 | (-)-Artemisin
| C15H18O4
| MMD | 1 |
595 | 1-(Diphenylmethyl)-1,1/2,2-dimethyl-hydrazinium
| C15H19N2+
| MMD | 2 |
596 | Arborescin
| C15H20O3
| MMD | 1 |
597 | Abscisinsäure
| C15H20O4
| MMD | 1 |
598 | Alprenolol (beta-Rezeptoren-Blocker)
| C15H23N02
| DFT | 1 |
599 | Actidion
| C15H23NO4
| MMD | 1 |
600 | alpha-Caryophyllen
| C15H24
| MMD | 1 |
601 | beta-Caryophyllen
| C15H24
| MMD | 1 |
602 | Butylated hydroxy toluene (BHT Antioxidans)
| C15H24O
| MMD | 1 |
603 | (-)-Spartein (Alkaloid)
| C15H26N2
| MMD | 1 |
604 | Cyclopentadecanon (Exalton)
| C15H28O
| MMD | 1 |
605 | Pentadecansäure
| C15H30O2
| MMD | 1 |
606 | Sucrose (Sarcosin)
| C15H31NO14
| X | 1 |
607 | Pyridiniumcyclopentadienylid31a
| C16H5Br2N5
| DFT | 1 |
608 | 6,6'-Dibromindigo (Purpur)
| C16H8Br2N2O2
| X | 1 |
609 | Pyren
| C16H10
| MMD | 1 |
610 | Indigo
| C16H10N2O2
| AM1 | 1 |
611 | 1-Phenyl-naphthalin
| C16H12
| MMD | 1 |
612 | Gelborange (Ponceau 26, Azofarbstoff, Phenylhydrazon) (Tautomere)
| C16H12N2O
| MMD | 2 |
613 | 4-Hydroxydigitolutein (Anthrachinon-Farbstoff)
| C16H12O5
| DFT | 1 |
614 | 5-Hydroxydigitolutein (Anthrachinon-Farbstoff)
| C16H12O5
| DFT | 1 |
615 | Valium
| C16H13ClN2
| MMD | 1 |
616 | Münchnon
| C16H13NO2
| MMD | 1 |
617 | Cardamonin
| C16H14O4
| MMD | 1 |
618 | Alkannin (Shikonin)
| C16H16O5
| MMD | 1 |
619 | S-Alizaprid
| C16H21N5O2
| MMD | 1 |
620 | Benzyl-phenyl-(trimethylsilyloxy)-sulfoxonium-ylid
| C16H22O2SSi
| DFT | 1 |
621 | Ambroxan (Sesquiterpenoider Naturstoff) (Enantiomere)
| C16H28O
| MMD | 2 |
622 | R-(-)-Muscon ((3R)-3-Methylcyclopentadecan-1-on)
| C16H30O
| MMD | 1 |
623 | Palmitinsäure (Hexadecansäure)
| C16H32O2
| MMD | 1 |
624 | Spiroverbindung63
| C17H8N2S3
| DFT | 1 |
625 | Aflatoxin B1
| C17H12O6
| MMD | 1 |
626 | Aloe-emodin-omega-acetat (Anthrachinon-Farbstoff)
| C17H12O6
| DFT | 1 |
627 | Dibenzyliden-aceton ((1E,4E)-1,5-Diphenylpenta-1,4-dien-3-on)
| C17H14O
| MMD | 1 |
628 | Morphin
| C17H19NO3
| MMD | 1 |
629 | Merocyanin HM 1
| C17H15NO
| DFT | 1 |
630 | Vitamin B2
| C17H22N4O6
| MMD | 1 |
631 | Zibeton ((9Z)-Cycloheptadec-9-en-1-on)
| C17H30O
| MMD | 1 |
632 | Ruhemanns Blau (Aminosäuren-Nachweis)
| C18H8NO4-
| DFT | 1 |
633 | Chinolingelb
| C18H11NO2
| DFT | 1 |
634 | Chrysen
| C18H12
| MMD | 1 |
635 | Tetracen
| C18H12
| MMD | 1 |
636 | Amidonaphtholrot G
| C18H13N3O8S22-
| MMD | 1 |
637 | Azachromophor-B-69
| C18H16NO
| DFT | 1 |
638 | Codein
| C18H21NO3
| MMD | 1 |
639 | Alimemazin
| C18H22N2S
| MMD | 1 |
640 | Östradiol
| C18H24O2
| MMD | 1 |
641 | Linolensäure ((9Z,12Z,15Z)-Octadeca-9,12,15-triensäure)
| C18H30O2
| MMD | 1 |
642 | Linolsäure ((9Z,12Z)-Octadeca-9,12-diensäure)
| C18H32O2
| MMD | 1 |
643 | Ölsäure ((9Z)-Octadec-9-ensäure)
| C18H34O2
| MMD | 1 |
644 | Stearinsäure (Octadecansäure)
| C18H36O2
| MMD | 1 |
645 | Sphingosin
| C18H37NO2
| MMD | 1 |
646 | Merocyanin-Salz (2-[2-(2-hydroxy-5-nitrophenyl)ethenyl]-1,3,3-trimethyl-3H-Indolium; Zwitterion)
| C19H18N2O3
| MMD | 1 |
647 | Spiropyran
| C19H18N2O3
| MMD | 1 |
648 | Folat (Folsäure-monoglutamat)
| C19H18N7O6
| MMD | 1 |
649 | Guanin-Cytosin DNA Paar
| C19H24N8O14P2
| X | 1 |
650 | Histrionicotoxin
| C19H25NO
| X | 1 |
651 | Testosteron
| C19H28O2
| MMD | 1 |
652 | Benzo[a]pyren
| C20H12
| MMD | 1 |
653 | Azorubin (Dianion) (Tautomere)
| C20H12N2O7S22-
| MMD | 2 |
654 | Fluorescein
| C20H12O5
| MMD | 1 |
655 | Benzo[a]pyren - Oxidationsprodukt
| C20H14O3
| MMD | 1 |
656 | Semibullvalen51
| C20H20O12
| DFT | 1 |
657 | Isothiouronium 22 ((11S)-10-(4-fluorophenoxycarbonyl)-11-(propan-2-yl)-8-thia-1-lambda{5},10-diazatricyclo[7.4.0.0{2,7}]trideca-1(9),2,4,6-tetraen-1-ylium)
| C20H20FN2O2S+
| MMD | 1 |
658 | Fuchsin (Triarylmethylium-Farbstoff)
| C20H20N3+
| MMD | 1 |
659 | Adenosin-Thymin DNA Paar
| C20H25N7O14P2
| X | 1 |
660 | Amygdalin
| C20H27NO11
| X | 1 |
661 | Retinol
| C20H30O
| AM1 | 1 |
662 | Abietinsäure (Sylvinsäure)
| C20H30O2
| MMD | 1 |
663 | Peptid (alpha-Helix, Glycin-Helix, N-gly-gly-gly-gly-gly-gly-gly-gly-gly-gly-CO)
| C20H32N10O11
| MMD | 1 |
664 | Tetrapeptid (Valin-Valin-Valin-Valin, N-val-val-val-val-CO)
| C20H38N4O5
| DFT | 1 |
665 | Ajmalicin
| C21H24N2O3
| MMD | 1 |
666 | Aldosteron
| C21H28O5
| MMD | 1 |
667 | Allylestrenol
| C21H32O
| MMD | 1 |
668 | Alfentanil (Narkoanalgetikum)
| C21H32N6O3
| MMD | 1 |
669 | Alfaxolon
| C21H32O3
| MMD | 1 |
670 | Azatricyclononan196
| C22H26N2
| DFT | 1 |
671 | Amidoschwarz 10B
| C22H14N6O9S22-
| MMD | 1 |
672 | Amikacin (Antibiotikum)
| C22H43N5O13
| MMD | 1 |
673 | Alfadolon
| C23H34O5
| MMD | 1 |
674 | Triarylphosphinoxid-W6 (2-{bis[2,6-bis(difluoromethyl)phenyl]-phosphoroso}-1,3-bis(difluoromethyl)-benzene)
| C24H15F12OP
| MMD | 1 |
675 | Pentamethincyanin-Kation
| C25H29N2+
| MMD | 1 |
676 | Phosphoniovinamidium166
| C25H29N2P
| DFT | 1 |
677 | Tetraazaannulen31
| C26H16N8
| DFT | 1 |
678 | Almitrin
| C26H29F2N7
| DFT | 1 |
679 | Alfacalcidol
| C27H44O2
| MMD | 1 |
680 | Mifegyne
| C28H33NO2
| AM1 | 1 |
681 | Amcinonid (Glukocorticoid)
| C28H35FO7
| MMD | 1 |
682 | Vitamin D2
| C28H44O
| MMD | 1 |
683 | Vitamin E
| C29H50O2
| MMD | 1 |
684 | Absinthin
| C30H40O6
| MMD | 1 |
685 | Squalen
| C30H50
| MMD | 1 |
686 | Hexapeptid (Valin-Valin-Valin-Valin-Valin-Valin, N-val-val-val-val-val-val-CO)
| C30H56N6O7
| DFT | 1 |
687 | Abietospiran
| C31H48O4
| MMD | 1 |
688 | Batrachotoxin (Froschgift)
| C32H44N2O6
| MMD | 1 |
689 | Lopinavir
| C37H48N4O5
| MMD | 1 |
690 | Lycopin
| C40H56
| MMD | 1 |
691 | beta-Carotin
| C40H58
| DFT | 1 |
692 | Pentaphenyl-pyridinio-phenolat (Solvatochromie-Farbstoff ET(30))
| C41H29NO
| DFT | 1 |
693 | Pentaphenyl-pyridinio-phenolat (Solvatochromie-Farbstoff ET(30))
| C41H29NO
| X | 1 |
694 | Cyclodextrin * 18 H2O
| C48H80O40
| X | 1 |
695 | Corrol (7,13-Dimethyl-2,3,8,12,17,18-hexaethyl-corrol)
| C50H60N6
| X | 1 |
696 | [2,1,2,1]Metacyclophane-tetralone
| C50H60O8
| X | 1 |
697 | Triglycerid-M
| C57H98O6
| X | 1 |
698 | C60-Fulleren
| C60
| X | 1 |
699 | C70-Fulleren
| C70
| X | 1 |
700 | Cyanocobalamin (Vitamin B12 Derivat)
| C75H106CoN16O16P
| X | 1 |
701 | C80-Fulleren
| C80
| X | 1 |
702 | Protein 1HJN
| C544H814N153O171S9
| X | 1 |
703 | Wasserstoff
| H2
| DFT | 1 |
704 | Wasser
| H2O
| DFT | 1 |
705 | Eis (Teilstruktur mit Wasserstoffbrücken)
| (H2O)5
| X | 1 |
706 | Eis (Ih)
| (H2O)n
| X | 1 |
707 | Wasserstoffperoxid
| H2O2
| DFT | 1 |
708 | Borsäure (B(OH)3)
| H3BO3
| DFT | 1 |
709 | Ammoniak (NH3)
| H3N
| DFT | 1 |
710 | Diboran (B2H6)
| H6B2
| DFT | 1 |
711 | Aluminiumhexafluorid (Trianion)
| AlF63-
| X | 1 |
712 | Gelbes Arsen (Tetraarsan, Arsen-Tetraeder)
| As4
| DFT | 1 |
713 | Bortrifluorid (Trifluorboran)
| BF3
| DFT | 1 |
714 | Chlor
| Cl2
| DFT | 1 |
715 | Tetrachlor-iodid
| Cl4I-
| X | 1 |
716 | Chlorat
| ClO3-
| DFT | 1 |
717 | Perchlorat
| ClO4-
| DFT | 1 |
718 | Thionylchlorid (Sulfurooyldichlorid, SOCl2)
| Cl2OS
| DFT | 1 |
719 | Sulfonylchlorid (Sulfuroyldichlorid, SO2Cl2)
| Cl2O2S
| DFT | 1 |
720 | Thionylfluorid (Sulfurooyldifluorid, SOF2)
| F2OS
| DFT | 1 |
721 | Iod
| I2
| MMD | 1 |
722 | Nitrit
| NO2-
| DFT | 1 |
723 | Nitrat
| NO3-
| DFT | 1 |
724 | Stickstoff
| N2
| DFT | 1 |
725 | Distickstoffoxid (Lachgas)
| N2O
| DFT | 1 |
726 | Schwefeldioxid (SO2)
| O2S
| DFT | 1 |
727 | Ozon
| O3
| DFT | 1 |
728 | Schwefeltrioxid (SO3)
| O3S
| DFT | 1 |
729 | Sulfit (SO32-)
| O3S2-
| DFT | 1 |
730 | Phosphat (PO43-)
| O4P3-
| DFT | 1 |
731 | Sulfat (SO42-)
| O4S2-
| DFT | 1 |
732 | Schwefelhexafluorid
| SF6
| DFT | 1 |
733 | Schwefel
| S8
| X | 1 |
734 | endo/exo Schwefel-oxid (Konformere)
| S8O
| DFT | 2 |
735 | Mono-Silan
| SiH4
| MMD | 1 |