molecule_id int64 1 2.6k | image stringlengths 12 15 | role stringclasses 2
values | names_alias_set stringlengths 2 1.31k ⌀ | cano_smiles stringlengths 1 764 ⌀ |
|---|---|---|---|---|
231 | images/231.png | molecule | 2,3-Diazabicyclo(2.2.2)oct-2-ene|2,3-diazabicyclo[2.2.2]oct-2-ene | C1CC2CCC1N=N2 |
232 | images/232.png | molecule | (S)-N,N-Dimethyl-1-ferrocenylethylamine|cyclopenta-1,3-diene;(1S)-1-cyclopenta-1,3-dien-1-yl-N,N-dimethylethanamine;iron(2+) | CC(C1=CC=C[CH-]1)N(C)C.[CH-]1C=CC=C1.[Fe+2] |
233 | images/233.png | molecule | Dibenzofuran-polyethylene-glycol | null |
234 | images/234.png | molecule | Azobenzene-polyethylene-glycol | null |
235 | images/235.png | molecule | Biphenyl-polyethylene glycol | null |
236 | images/236.png | molecule | Anthracene-polyethylene-glycol | null |
237 | images/237.png | host | [2.1.1]Cryptand | null |
238 | images/238.png | molecule | Li+|Lithium ion|lithium(1+) | [Li+] |
239 | images/239.png | molecule | Basic blue 6 | null |
240 | images/240.png | host | Mono[2-O-(2-hydroxypropyl)]-β-CD | null |
241 | images/241.png | host | 2-HE-β-CD | null |
242 | images/242.png | host | heptakis(2,6-di-methyl)-β-Cyclodextrine | null |
245 | images/245.png | host | Mono(6-O-a-maltosyl)-β-CD | null |
246 | images/246.png | molecule | Fluorenyl-polyethylene-glycol|Fluorenyl-polyethylene-glycol-polymer | O=C(NC1=CC=C2C3=CC=CC=C3CC2=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
247 | images/247.png | molecule | 2,6-TNS|6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt|sodium;6-(4-methylanilino)naphthalene-2-sulfonate | CC1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)[O-].[Na+] |
248 | images/248.png | molecule | 1,8-ANS|8-(phenylamino)naphthalene-1-sulfonic acid|8-anilinonaphthalene-1-sulfonic acid | C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O |
250 | images/250.png | molecule | Dibenzofuran-polyethylene-glycol 2|Dibenzofuran-polyethylene-glycol-polymer-2 | O=C(NC1=C(C=C2C3=CC=CC=C3OC2=C1)OC)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
251 | images/251.png | host | 6-O-alpha-D-glucosyl-β-CD | null |
253 | images/253.png | molecule | 1-Naphthyl-polyethylene-glycol-polymer | O=C(NC1=CC=CC2=CC=CC=C21)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
254 | images/254.png | molecule | Biphenyl-Polyethylene-Glycol-Polymer-2|Biphenyl-polyethylene-glycol 2 | O=C(NC1=CC=C(C=C1)C2=CC=CC=C2)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
255 | images/255.png | host | sCx6-C8 | null |
256 | images/256.png | host | sCx6-C4 | null |
257 | images/257.png | molecule | (7-aminophenoxazin-3-ylidene)azanium;chloride|3,7-Diaminophenoxazinylium chloride | C1=CC2=C(C=C1N)OC3=CC(=[NH2+])C=CC3=N2.[Cl-] |
258 | images/258.png | molecule | Pyrenyl-polyethylene-glycol|Pyrenyl-polyethylene-glycol-polymer | O=C(NC1=CC=C2C3=C1C=CC4=C3C(C=C2)=CC=C4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
259 | images/259.png | molecule | Pyronine | NC1=CC=C2C([O+]=C(C=C(N)C=C3)C3=C2)=C1 |
260 | images/260.png | molecule | Azobenzene-polyethylene-glycol 2|Azobenzene-polyethylene-glycol-polymer-2 | O=C(NC1=CC=C(C=C1)/N=N/C2=CC=CC=C2)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
261 | images/261.png | molecule | Benzothiazole-polyethylene-glycol-polymer | O=C(NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC |
264 | images/264.png | molecule | N-(9-(2-((benzyloxy)carbonyl)phenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium|Rhodamine B benzyl ester | O=C(OCC1=CC=CC=C1)C2=CC=CC=C2C(C3=CC=C(N(CC)CC)C=C3O4)=C(C=C/5)C4=CC5=[N+](CC)\CC |
265 | images/265.png | molecule | Rhodamine 6G|[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride | CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-] |
266 | images/266.png | molecule | Rhodamine 800 | null |
267 | images/267.png | molecule | Butyl Rhodamine B | O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC |
268 | images/268.png | host | 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,... | null |
269 | images/269.png | molecule | Fluorescein disodium salt|Uranine|disodium;3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate | C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)[O-])OC5=C3C=CC(=C5)[O-].[Na+].[Na+] |
270 | images/270.png | molecule | Nile Blue chloride | null |
271 | images/271.png | host | Cx4R-C11 | null |
272 | images/272.png | molecule | 1,1'-diphenyl-[4,4'-bipyridine]-1,1'-diium | C1([N+]2=CC=C(C3=CC=[N+](C4=CC=CC=C4)C=C3)C=C2)=CC=CC=C1 |
273 | images/273.png | molecule | 1,3-Benzodioxol-5-ol|1,3-benzodioxol-5-ol|Sesamol | C1OC2=C(O1)C=C(C=C2)O |
274 | images/274.png | molecule | Benzamide|benzamide | C1=CC=C(C=C1)C(=O)N |
275 | images/275.png | molecule | 4-Chlorophenol|4-chlorophenol | C1=CC(=CC=C1O)Cl |
276 | images/276.png | molecule | 4-Bromophenol|4-bromophenol | C1=CC(=CC=C1O)Br |
277 | images/277.png | molecule | 4-Fluorophenol|4-fluorophenol | C1=CC(=CC=C1O)F |
278 | images/278.png | molecule | 3-Methoxyphenol|3-methoxyphenol | COC1=CC=CC(=C1)O |
279 | images/279.png | molecule | 4-Methoxyphenol|4-methoxyphenol | COC1=CC=C(C=C1)O |
280 | images/280.png | molecule | 3-Cyanophenol|3-hydroxybenzonitrile | C1=CC(=CC(=C1)O)C#N |
281 | images/281.png | molecule | 3,5-dimethyladamantan-1-amine|Memantine | CC12CC3CC(C1)(CC(C3)(C2)N)C |
282 | images/282.png | molecule | 3,4-Dihydroxybenzylamine hydrochloride|4-(aminomethyl)benzene-1,2-diol;hydrochloride | C1=CC(=C(C=C1CN)O)O.Cl |
283 | images/283.png | molecule | 1,3-Bis(trimethylaminio)adamantane|Bis(trimethylaminio)adamantane|trimethyl-[3-(trimethylazaniumyl)-1-adamantyl]azanium | C[N+](C)(C)C12CC3CC(C1)CC(C3)(C2)[N+](C)(C)C |
286 | images/286.png | molecule | 1,3-Phenylenediamine|benzene-1,3-diamine|m-Phenylenediamine | C1=CC(=CC(=C1)N)N |
290 | images/290.png | molecule | 4-Methylaniline|4-methylaniline|p-Toluidine | CC1=CC=C(C=C1)N |
293 | images/293.png | molecule | 3-trimethylsilylpropionic -2,2,3,3-d4-acid|TMSP-d4 | C[Si](C)(C)CCC(=O)O |
295 | images/295.png | molecule | 1,6-Hexanediamine|Hexamethylenediamine|hexane-1,6-diamine | C(CCCN)CCN |
297 | images/297.png | molecule | 1-Adamantanecarboxylic acid|adamantane-1-carboxylic acid | C1C2CC3CC1CC(C2)(C3)C(=O)O |
298 | images/298.png | molecule | (Aminomethyl)trimethylsilane|trimethylsilylmethanamine | C[Si](C)(C)CN |
302 | images/302.png | molecule | 1-(1-Adamantyl)pyridinium bromide|1-(1-adamantyl)pyridin-1-ium;bromide|1-Adamantylpyridinium bromide | C1C2CC3CC1CC(C2)(C3)[N+]4=CC=CC=C4.[Br-] |
304 | images/304.png | molecule | Doxylamine | null |
305 | images/305.png | molecule | 5-((4-aminobutyl)amino)naphthalene-1-sulfonate|5-(aminobutyl)amino)naphthalene-1-sulfonate | null |
306 | images/306.png | molecule | methane | C |
307 | images/307.png | molecule | ethane | CC |
308 | images/308.png | molecule | Ethene|ethene | C=C |
309 | images/309.png | molecule | Acetylene|Ethyne|acetylene | C#C |
310 | images/310.png | molecule | Propane|propane | CCC |
311 | images/311.png | molecule | 1,1,1,2,2,3,3,3-octadeuteriopropane|Propane-d8 | CCC |
312 | images/312.png | molecule | Propylene|prop-1-ene|propene | CC=C |
313 | images/313.png | molecule | butane|n-Butane | CCCC |
314 | images/314.png | molecule | 1-Butene|but-1-ene | CCC=C |
315 | images/315.png | molecule | (Z)-but-2-ene|cis-2-Butene | CC=CC |
316 | images/316.png | molecule | (E)-but-2-ene|trans-2-Butene | CC=CC |
317 | images/317.png | molecule | 2-methylprop-1-ene|Isobutene | CC(=C)C |
318 | images/318.png | molecule | Phenylephrine | null |
319 | images/319.png | molecule | (+)-Pseudoephedrine | null |
320 | images/320.png | molecule | Acetaminophen|N-(4-hydroxyphenyl)acetamide|Paracetamol | CC(=O)NC1=CC=C(C=C1)O |
321 | images/321.png | molecule | 2-Methylpropane|2-methylpropane|Isobutane | CC(C)C |
322 | images/322.png | molecule | 2-(1H-imidazol-5-yl)ethanamine|Histamine | C1=C(NC=N1)CCN |
323 | images/323.png | molecule | Famotidine | null |
325 | images/325.png | molecule | (E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine|Ranitidine | CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C |
327 | images/327.png | molecule | Cimetidine | null |
328 | images/328.png | molecule | Nizatidine | null |
331 | images/331.png | host | Octa-(6-O-(1-ethoxypropan-2-ol))-γ-CD | null |
333 | images/333.png | molecule | Osthole | null |
334 | images/334.png | molecule | Pentane|pentane | CCCCC |
335 | images/335.png | molecule | 2-Methylbutane|2-methylbutane|Isopentane | CCC(C)C |
336 | images/336.png | molecule | 2,2-Dimethylpropane|2,2-dimethylpropane|Neopentane | CC(C)(C)C |
337 | images/337.png | molecule | Cyclopentane|cyclopentane | C1CCCC1 |
338 | images/338.png | molecule | 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium|Palmatine | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC |
339 | images/339.png | molecule | 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium|Dehydrocorydaline | CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC |
342 | images/342.png | molecule | 4-Cyanophenol|4-hydroxybenzonitrile | C1=CC(=CC=C1C#N)O |
343 | images/343.png | molecule | 2-Cyanophenol|2-hydroxybenzonitrile | C1=CC=C(C(=C1)C#N)O |
344 | images/344.png | molecule | 1,3-Dihydroxybenzene|Resorcinol|benzene-1,3-diol | C1=CC(=CC(=C1)O)O |
349 | images/349.png | molecule | 1,1'-bis(4-cyanophenyl)-[4,4'-bipyridine]-1,1'-...|1,1'-bis(4-cyanophenyl)-[4,4'-bipyridine]-1,1'-diium | N#CC1=CC=C([N+]2=CC=C(C3=CC=[N+](C4=CC=C(C#N)C=C4)C=C3)C=C2)C=C1 |
350 | images/350.png | molecule | 1,1'-di-p-tolyl-[4,4'-bipyridine]-1,1'-diium | null |
351 | images/351.png | molecule | 1,1'-bis(4-methoxyphenyl)-[4,4'-bipyridine]-1,1'-diium|1,1'-bis(4-methoxyphenyl)-[4,4'-bipyridine]-1,1... | COC1=CC=C([N+]2=CC=C(C3=CC=[N+](C4=CC=C(OC)C=C4)C=C3)C=C2)C=C1 |
352 | images/352.png | molecule | 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyri... | null |
353 | images/353.png | molecule | 1,1'-bis(4-aminophenyl)-[4,4'-bipyridine]-1,1'-... | null |
354 | images/354.png | molecule | 1,1'-bis(4-nitrophenyl)-[4,4'-bipyridine]-1,1'-... | null |
359 | images/359.png | host | Triphenylene receptor | null |
360 | images/360.png | molecule | 2-acetyloxyethyl(trimethyl)azanium|ACh|Acetylcholine | CC(=O)OCC[N+](C)(C)C |
361 | images/361.png | molecule | Benzyltrimethylammonium|benzyl(trimethyl)azanium | C[N+](C)(C)CC1=CC=CC=C1 |
362 | images/362.png | molecule | Benzyltriethylammonium|benzyl(triethyl)azanium | CC[N+](CC)(CC)CC1=CC=CC=C1 |
363 | images/363.png | molecule | Phenethylammonium | null |
364 | images/364.png | molecule | 4-(2-aminoethyl)benzene-1,2-diol|Dopamine | C1=CC(=C(C=C1CCN)O)O |
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