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 ⌀ |
|---|---|---|---|---|
2,345 | images/2345.png | molecule | naphthalene | C1=CC=C2C=CC=CC2=C1 |
2,346 | images/2346.png | molecule | naproxen | null |
2,347 | images/2347.png | molecule | 1-phenylpyrrolidine-2,5-dione|N-Phenylsuccinimide | C1CC(=O)N(C1=O)C2=CC=CC=C2 |
2,348 | images/2348.png | molecule | Prochloraz | null |
2,349 | images/2349.png | molecule | N-(3,4-dichlorophenyl)propanamide|propanil | CCC(=O)NC1=CC(=C(C=C1)Cl)Cl |
2,350 | images/2350.png | molecule | (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one|rotenone | CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC |
2,352 | images/2352.png | molecule | sodium benzoate | null |
2,353 | images/2353.png | molecule | trans-azobenzene-TEG | null |
2,354 | images/2354.png | molecule | (Z)-2-(2-(2-(4-(phenyldiazenyl)phenoxy)ethoxy)ethoxy)ethan-1-ol|cis-azobenzene-TEG | OCCOCCOCCOc1ccc(cc1)/N=N\c1ccccc1 |
2,355 | images/2355.png | molecule | Melatonin | null |
2,356 | images/2356.png | host | ExBox.4Cl | null |
2,357 | images/2357.png | molecule | PDI-bis(Et-Me2N-EtOH).2Br | null |
2,358 | images/2358.png | molecule | PDI-bis(Bu-Me2N-EtOH).2Br | null |
2,359 | images/2359.png | molecule | PDI-bis(Hex-Me2N-EtOH).2Br | null |
2,360 | images/2360.png | molecule | 1-benzyl-3-methylimidazol-3-ium bromide|1-benzyl-3-methylimidazol-3-ium;bromide|1-benzyl-3-methylimidazolium bromide | C[N+]1=CN(C=C1)CC2=CC=CC=C2.[Br-] |
2,361 | images/2361.png | molecule | 1-methyl-3-(naphthalen-2-ylmethyl)imidazol-1-ium;bromide|2NpCH2ImidMe | C[N+]1=CN(C=C1)CC2=CC3=CC=CC=C3C=C2.[Br-] |
2,362 | images/2362.png | molecule | AntNMe3.Cl|N,N,N-trimethylanthracen-2-aminium chloride | C[N+](c1ccc2c(c1)cc1c(c2)cccc1)(C)C.[Cl-] |
2,363 | images/2363.png | molecule | AntNMe2+-2kPEG|AntNMe2+-2kPEG-OMe | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc(c1)C[N+](c1ccc2c(c1)cc1c(c2)cccc1)(C)C.[Cl-] |
2,364 | images/2364.png | molecule | [C3mim]Br | null |
2,366 | images/2366.png | molecule | [C5mim]Br | null |
2,367 | images/2367.png | molecule | 1-heptyl-3-methylimidazol-3-ium bromide|1-heptyl-3-methylimidazol-3-ium;bromide|[C7mim]Br | CCCCCCCN1C=C[N+](=C1)C.[Br-] |
2,368 | images/2368.png | molecule | 1-dodecyl-3-methylimidazol-3-ium bromide|1-dodecyl-3-methylimidazol-3-ium;bromide|[C12mim]Br | CCCCCCCCCCCCN1C=C[N+](=C1)C.[Br-] |
2,369 | images/2369.png | molecule | He | null |
2,370 | images/2370.png | molecule | Ne | null |
2,371 | images/2371.png | molecule | Ar|argon | [Ar] |
2,372 | images/2372.png | molecule | Kr | null |
2,374 | images/2374.png | molecule | N2 | null |
2,375 | images/2375.png | molecule | 2Np-5kPEGOMe | null |
2,376 | images/2376.png | molecule | 1-NAPTHYL-NHCOO-5KPEGOME|1Np-5kPEGOMe | COCCOC(=O)Nc1cccc2c1cccc2 |
2,377 | images/2377.png | molecule | 2-ANTHRYL-NHCOO-5KPEGOME|2Ant-5kPEGOMe | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO... |
2,378 | images/2378.png | molecule | 1-Pyrenyl-NHCOO-5KPEGOME|1Pyr-5kPEGOMe | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO... |
2,379 | images/2379.png | molecule | 2Fl-5kPEGOMe | null |
2,380 | images/2380.png | host | Pt2-18C6 | null |
2,381 | images/2381.png | molecule | Potassium trifluoromethanesulfonate | null |
2,383 | images/2383.png | molecule | (+)-fenchone | CC1(C2CCC(C2)(C1=O)C)C |
2,384 | images/2384.png | molecule | bicyclo[2.2.1]heptan-2-one|norcamphor | C1CC2CC1CC2=O |
2,385 | images/2385.png | molecule | 2,2,6-Trimethylcyclohexanone|2,2,6-trimethylcyclohexan-1-one | CC1CCCC(C1=O)(C)C |
2,386 | images/2386.png | molecule | 2-Adamantanone|adamantan-2-one | C1C2CC3CC1CC(C2)C3=O |
2,387 | images/2387.png | molecule | 5-Chloro-2-adamantanone|5-chloroadamantan-2-one | C1C2CC3CC(C2)(CC1C3=O)Cl |
2,388 | images/2388.png | molecule | 5-Bromo-2-adamantanone|5-bromoadamantan-2-one | C1C2CC3CC(C2)(CC1C3=O)Br |
2,392 | images/2392.png | molecule | Berberine | COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1 |
2,393 | images/2393.png | molecule | Ferrous cation|Iron(2+)|iron(2+) | [Fe+2] |
2,394 | images/2394.png | molecule | Ferric ion|iron(3+) | [Fe+3] |
2,395 | images/2395.png | molecule | Chromium(III)|chromium(3+) | [Cr+3] |
2,396 | images/2396.png | host | 1,1',1''-((2,4,6-triethylbenzene-1,3,5-triyl)tr... | null |
2,397 | images/2397.png | host | 2-(3-cyano-5,5-diethyl-4-(prop-1-en-1-yl)furan-... | null |
2,404 | images/2404.png | host | (Z)-2-(3,5-bis(trifluoromethyl)phenyl)but-2-ene... | null |
2,405 | images/2405.png | molecule | phenolate BzO-|phenoxide | C1=CC=C(C=C1)[O-] |
2,406 | images/2406.png | host | Furan malononitrile pyrrole | null |
2,407 | images/2407.png | host | pyrrole indene dione | null |
2,408 | images/2408.png | host | Pyrrole benzonitrile | null |
2,409 | images/2409.png | host | Pyrrole fluorene dicarbonitrile | null |
2,410 | images/2410.png | host | Pyrrole chromene carbonitrile | null |
2,411 | images/2411.png | host | pyrrole acrylonitrile | null |
2,412 | images/2412.png | host | Pyrrole trifluoro acrylonitrile | null |
2,414 | images/2414.png | molecule | 2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalon...|2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile | N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N |
2,415 | images/2415.png | molecule | 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-d... | null |
2,416 | images/2416.png | molecule | Methylpyridinium cation | null |
2,417 | images/2417.png | molecule | Methyl carboxy pyridinium cation | null |
2,418 | images/2418.png | molecule | 3-carboxy-1-methylpyridin-1-ium | C[n+]1cccc(c1)C(=O)O |
2,419 | images/2419.png | molecule | N,N,N-trimethylbenzenaminium | C[N+](c1ccccc1)(C)C |
2,420 | images/2420.png | molecule | 1-methyl-4-phenylpyridin-1-ium|Methyl phenyl pyridinium | C[n+]1ccc(cc1)c1ccccc1 |
2,421 | images/2421.png | molecule | 1,1'-dibutyl-[4,4'-bipyridine]-1,1'-diium|Dibutyl Bipyridinium | CCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCC |
2,422 | images/2422.png | molecule | (E)-4,4'-(ethene-1,2-diyl)bis(1-butylpyridin-1-... | null |
2,423 | images/2423.png | molecule | 4,4'-(1,4-phenylene)bis(1-hexylpyridin-1-ium) | null |
2,424 | images/2424.png | molecule | 4,4'-(ethane-1,2-diyl)bis(1-(tert-butyl)pyridin... | null |
2,425 | images/2425.png | molecule | 1,1'-(propane-1,3-diyl)bis(4-(tert-butyl)pyridi... | null |
2,426 | images/2426.png | molecule | 1,4-dihexyl-1,4-diazabicyclo[2.2.2]octane-1,4-d... | null |
2,427 | images/2427.png | molecule | (R)-1,1,2,4,4-pentamethylpiperazine-1,4-diium | C[C@@H]1C[N+](C)(C)CC[N+]1(C)C |
2,428 | images/2428.png | molecule | (S)-1,1,2,4,4-pentamethylpiperazine-1,4-diium | C[C@H]1C[N+](C)(C)CC[N+]1(C)C |
2,429 | images/2429.png | molecule | (R)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium | O[C@@H]1CC[N+](C1)(C)C |
2,430 | images/2430.png | molecule | (S)-3-hydroxy-1,1-dimethylpyrrolidin-1-ium | null |
2,431 | images/2431.png | molecule | Adamatanyl trymethylmethanaminium | null |
2,432 | images/2432.png | molecule | (3s,5s,7s)-N,N,N-trimethyladamantan-1-aminium | null |
2,433 | images/2433.png | molecule | hexamethyladamantane-1,3-diaminium | null |
2,434 | images/2434.png | molecule | 1-tetramethylammonium Ferrocene | null |
2,435 | images/2435.png | molecule | cobaltocene | null |
2,441 | images/2441.png | molecule | (2-(2-(2-(2-(4-(pyridine-2-yl)-1H-1,2,3-triazole-1-yl)ethoxy)ethoxy)ethoxy)ethan-1-ol)|PtC | OCCOCCOCCOCCN1C=C2[N](=N1)[Pt]([N]1=C2C=CC=C1)(Cl)Cl |
2,443 | images/2443.png | molecule | tetraethylammonium hexafluorophosphate(V) | F[P-](F)(F)(F)(F)F.CC[N+](CC)(CC)CC |
2,444 | images/2444.png | molecule | tetramethylammonium hexafluorophosphate(V) | null |
2,446 | images/2446.png | molecule | N-benzyl-N,N-dimethyl-1-phenylmethanaminium | C[N+](Cc1ccccc1)(Cc1ccccc1)C |
2,447 | images/2447.png | molecule | Dibenzyldimethylammonium|dibenzyl(dimethyl)azanium | C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2 |
2,448 | images/2448.png | molecule | Tetramethylphosphonium|tetramethylphosphanium cation|tetramethylphosphanium;iodide | C[P+](C)(C)C.[I-] |
2,449 | images/2449.png | molecule | Trimethylsulfonium|trimethylsulfanium | C[S+](C)C |
2,450 | images/2450.png | molecule | 1-pentylpyridin-1-ium | CCCCC[n+]1ccccc1 |
2,451 | images/2451.png | molecule | cyclohepta-2,4,6-trien-1-ylium | c1cccc[cH+]c1 |
2,453 | images/2453.png | molecule | (cobaltocene)+ | null |
2,454 | images/2454.png | molecule | N,N-dimethyl-N-(4-methylbenzyl)-1-(p-tolyl)meth...|N,N-dimethyl-N-(4-methylbenzyl)-1-(p-tolyl)methanaminium | Cc1ccc(cc1)C[N+](Cc1ccc(cc1)C)(C)C |
2,455 | images/2455.png | molecule | N-(4-methoxybenzyl)-1-(4-methoxyphenyl)-N,N-dim...|N-(4-methoxybenzyl)-1-(4-methoxyphenyl)-N,N-dimethylmethanaminium | COc1ccc(cc1)C[N+](Cc1ccc(cc1)OC)(C)C |
2,456 | images/2456.png | molecule | N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(met...|N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)methanaminium | CSc1ccc(cc1)C[N+](Cc1ccc(cc1)SC)(C)C |
2,457 | images/2457.png | molecule | N-(4-(tert-butyl)benzyl)-1-(4-(tert-butyl)pheny... | null |
2,458 | images/2458.png | molecule | N-(4-fluorobenzyl)-1-(4-fluorophenyl)-N,N-dimet...|N-(4-fluorobenzyl)-1-(4-fluorophenyl)-N,N-dimethylmethanaminium | Fc1ccc(cc1)C[N+](Cc1ccc(cc1)F)(C)C |
2,459 | images/2459.png | molecule | N-(4-chlorobenzyl)-1-(4-chlorophenyl)-N,N-dimet... | null |
2,460 | images/2460.png | molecule | N-(4-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethy...|N-(4-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethylmethanaminium | Brc1ccc(cc1)C[N+](Cc1ccc(cc1)Br)(C)C |
2,461 | images/2461.png | molecule | N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylm...|N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium | Ic1ccc(cc1)C[N+](Cc1ccc(cc1)I)(C)C |
2,462 | images/2462.png | molecule | N-(4-cyanobenzyl)-1-(4-cyanophenyl)-N,N-dimethy...|N-(4-cyanobenzyl)-1-(4-cyanophenyl)-N,N-dimethylmethanaminium | N#Cc1ccc(cc1)C[N+](Cc1ccc(cc1)C#N)(C)C |
2,463 | images/2463.png | molecule | N,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)phenyl)methanaminium|N,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4... | FC(c1ccc(cc1)C[N+](Cc1ccc(cc1)C(F)(F)F)(C)C)(F)F |
2,464 | images/2464.png | molecule | N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium|N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl... | [O-][N+](=O)c1ccc(cc1)C[N+](Cc1ccc(cc1)[N+](=O)[O-])(C)C |
2,465 | images/2465.png | molecule | Pyrophosphate | null |
2,466 | images/2466.png | host | per-Butyl Oxatub[4]arene | null |
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