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 ⌀ |
|---|---|---|---|---|
2,468 | images/2468.png | molecule | Tetraethylammonium|tetraethylazanium | CC[N+](CC)(CC)CC |
2,472 | images/2472.png | molecule | N,N-dimethyl-N-(2-methylbenzyl)-1-(o-tolyl)meth...|N,N-dimethyl-N-(2-methylbenzyl)-1-(o-tolyl)methanaminium | Cc1ccccc1C[N+](Cc1ccccc1C)(C)C |
2,473 | images/2473.png | molecule | N,N-dimethyl-N-(3-methylbenzyl)-1-(m-tolyl)meth...|N,N-dimethyl-N-(3-methylbenzyl)-1-(m-tolyl)methanaminium | Cc1cccc(c1)C[N+](Cc1cccc(c1)C)(C)C |
2,474 | images/2474.png | molecule | N,N-dimethyl-N-(3-(trifluoromethyl)benzyl)-1-(3-(trifluoromethyl)phenyl)methanaminium|N,N-dimethyl-N-(3-(trifluoromethyl)benzyl)-1-(3... | C[N+](Cc1cccc(c1)C(F)(F)F)(Cc1cccc(c1)C(F)(F)F)C |
2,475 | images/2475.png | molecule | N-(3-methoxybenzyl)-1-(3-methoxyphenyl)-N,N-dim...|N-(3-methoxybenzyl)-1-(3-methoxyphenyl)-N,N-dimethylmethanaminium | COc1cccc(c1)C[N+](Cc1cccc(c1)OC)(C)C |
2,476 | images/2476.png | molecule | N-(3,5-dimethylbenzyl)-1-(3,5-dimethylphenyl)-N,N-dimethylmethanaminium|N-(3,5-dimethylbenzyl)-1-(3,5-dimethylphenyl)-N... | Cc1cc(cc(c1)C)C[N+](Cc1cc(C)cc(c1)C)(C)C |
2,477 | images/2477.png | molecule | N,N-dimethyl-1-(naphthalen-1-yl)-N-(naphthalen-...|N,N-dimethyl-1-(naphthalen-1-yl)-N-(naphthalen-1-ylmethyl)methanaminium | C[N+](Cc1cccc2c1cccc2)(Cc1cccc2c1cccc2)C |
2,478 | images/2478.png | molecule | N,N-dimethyl-1-(naphthalen-2-yl)-N-(naphthalen-...|N,N-dimethyl-1-(naphthalen-2-yl)-N-(naphthalen-2-ylmethyl)methanaminium | C[N+](Cc1ccc2c(c1)cccc2)(Cc1ccc2c(c1)cccc2)C |
2,479 | images/2479.png | molecule | N,N-dibenzyl-N-methylethanaminium | CC[N+](Cc1ccccc1)(Cc1ccccc1)C |
2,480 | images/2480.png | molecule | Dibenzyldiethylaminium|dibenzyl(diethyl)azanium | CC[N+](CC)(CC1=CC=CC=C1)CC2=CC=CC=C2 |
2,481 | images/2481.png | molecule | N-(2-iodobenzyl)-1-(2-iodophenyl)-N,N-dimethylm...|N-(2-iodobenzyl)-1-(2-iodophenyl)-N,N-dimethylmethanaminium | null |
2,482 | images/2482.png | molecule | N-(2-bromobenzyl)-1-(2-bromophenyl)-N,N-dimethy... | null |
2,483 | images/2483.png | molecule | N-(2,6-difluorobenzyl)-1-(2,6-difluorophenyl)-N,N-dimethylmethanaminium|N-(2,6-difluorobenzyl)-1-(2,6-difluorophenyl)-N... | Fc1cccc(c1C[N+](Cc1c(F)cccc1F)(C)C)F |
2,486 | images/2486.png | host | syn oxatube | null |
2,487 | images/2487.png | molecule | 1,1'-(butane-1,4-diyl)bis(1,4-diazabicyclo[2.2....|1,1'-(butane-1,4-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D4D2+ | C(C[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2 |
2,488 | images/2488.png | molecule | 1,1'-(pentane-1,5-diyl)bis(1,4-diazabicyclo[2.2... | null |
2,489 | images/2489.png | molecule | 1,1'-(hexane-1,6-diyl)bis(1,4-diazabicyclo[2.2....|1,1'-(hexane-1,6-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D6D2+ | C(CC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2 |
2,490 | images/2490.png | molecule | 1,1'-(heptane-1,7-diyl)bis(1,4-diazabicyclo[2.2...|1,1'-(heptane-1,7-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D7D2+ | C(CCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2 |
2,491 | images/2491.png | molecule | 1,1'-(octane-1,8-diyl)bis(1,4-diazabicyclo[2.2....|1,1'-(octane-1,8-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D8D2+ | C(CCC[N+]12CCN(CC1)CC2)CCCC[N+]12CCN(CC1)CC2 |
2,492 | images/2492.png | molecule | 1-pentyl-1,4-diazabicyclo[2.2.2]octan-1-ium | null |
2,493 | images/2493.png | molecule | 1,1'-(nonane-1,9-diyl)bis(1,4-diazabicyclo[2.2.... | null |
2,494 | images/2494.png | molecule | 1,1'-(decane-1,10-diyl)bis(1,4-diazabicyclo[2.2...|1,1'-(decane-1,10-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D10D2+ | C(CCCC[N+]12CCN(CC1)CC2)CCCCC[N+]12CCN(CC1)CC2 |
2,495 | images/2495.png | molecule | 1,1'-(undecane-1,11-diyl)bis(1,4-diazabicyclo[2... | null |
2,496 | images/2496.png | molecule | 1,1'-(dodecane-1,12-diyl)bis(1,4-diazabicyclo[2... | null |
2,497 | images/2497.png | molecule | 1,1'-(tridecane-1,13-diyl)bis(1,4-diazabicyclo[...|1,1'-(tridecane-1,13-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D13D2+ | C(CCCCCC[N+]12CCN(CC1)CC2)CCCCCC[N+]12CCN(CC1)CC2 |
2,498 | images/2498.png | molecule | 1,1'-(tetradecane-1,14-diyl)bis(1,4-diazabicycl...|1,1'-(tetradecane-1,14-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)|D14D2+ | C(CCCCCC[N+]12CCN(CC1)CC2)CCCCCCC[N+]12CCN(CC1)CC2 |
2,500 | images/2500.png | molecule | 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;chloride|Berberrubine chloride | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-] |
2,505 | images/2505.png | molecule | cyclobutylmethanaminium | [NH3+]CC1CCC1 |
2,510 | images/2510.png | molecule | 3-methylbutan-1-aminium | null |
2,514 | images/2514.png | molecule | 3,3-dimethylbutan-1-aminium | null |
2,515 | images/2515.png | molecule | cyclopropylmethanaminium | [NH3+]CC1CC1 |
2,516 | images/2516.png | molecule | cylopenthylmethanaminium | [NH3+]CC1CCCC1 |
2,517 | images/2517.png | molecule | phenylmethanaminium | null |
2,518 | images/2518.png | molecule | p-tolylmethanaminium | [NH3+]Cc1ccc(cc1)C |
2,519 | images/2519.png | molecule | (3-methylphenyl)methylazanium|3-Methylbenzylaminium|m-tolylmethanaminium | CC1=CC(=CC=C1)C[NH3+] |
2,520 | images/2520.png | molecule | o-tolylmethanaminium | [NH3+]Cc1ccccc1C |
2,521 | images/2521.png | molecule | thiophen-2-ylmethanaminium | [NH3+]Cc1cccs1 |
2,522 | images/2522.png | molecule | 1-hexylpyridin-1-ium | null |
2,523 | images/2523.png | molecule | 1,3-dimethyl-1H-imidazol-3-ium | null |
2,524 | images/2524.png | molecule | (E)-4,4'-(ethene-1,2-diyl)bis(1-methylpyridin-1... | null |
2,525 | images/2525.png | molecule | 6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazine-5,8-... | null |
2,527 | images/2527.png | molecule | 3-Aminopropan-1-ol | null |
2,528 | images/2528.png | molecule | 4-Amino-1-butanol | null |
2,529 | images/2529.png | molecule | 5-Amino-1-pentanol | null |
2,530 | images/2530.png | molecule | 6-Amino-1-hexanol | null |
2,531 | images/2531.png | molecule | 3-aminopropanenitrile|3-aminopropionitrile | C(CN)C#N |
2,532 | images/2532.png | host | anti amine naphthotube | null |
2,533 | images/2533.png | host | syn amine naphthotube | null |
2,534 | images/2534.png | molecule | BO|Berberrubine (deprotonated) | COc1ccc2-c(c1=O)cn1c(-c3cc4OCOc4cc3CC1)c2 |
2,535 | images/2535.png | molecule | 2-Amino-2-phenylacetic acid|2-amino-2-phenylacetic acid | C1=CC=C(C=C1)C(C(=O)O)N |
2,536 | images/2536.png | molecule | 2-phenylpropanedioic acid|Phenylmalonic acid | C1=CC=C(C=C1)C(C(=O)O)C(=O)O |
2,537 | images/2537.png | molecule | BENZOYLFORMIC ACID | null |
2,538 | images/2538.png | molecule | 2-hydroxy-2-phenylacetic acid|MANDELIC ACID | C1=CC=C(C=C1)C(C(=O)O)O |
2,539 | images/2539.png | molecule | 2-acetyloxy-2-phenylacetic acid|O-acetyl mandelic acid | CC(=O)OC(C1=CC=CC=C1)C(=O)O |
2,542 | images/2542.png | molecule | 2-acetamido-2-phenylacetic acid | null |
2,543 | images/2543.png | molecule | DL-3-Phenyllactic acid | null |
2,544 | images/2544.png | molecule | phenylpyruvic acid | null |
2,545 | images/2545.png | molecule | acetylphenylalanine | OC(=O)C(Cc1ccccc1)NC(=O)C |
2,546 | images/2546.png | molecule | cyclohex-3-ene-1-carboxylic acid | null |
2,547 | images/2547.png | molecule | METHYL PHENYLACETATE|methyl 2-phenylacetate | COC(=O)CC1=CC=CC=C1 |
2,548 | images/2548.png | molecule | (2R,5S,6S)-3,3-dimethyl-7-oxo-6-(2-phenylacetam... | null |
2,550 | images/2550.png | molecule | (2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-...|(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|carbenicillin | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C |
2,551 | images/2551.png | host | WNBP | null |
2,552 | images/2552.png | molecule | 4-Bromophenyl-methylpyridinium | C[n+]1ccc(cc1)c1ccc(cc1)Br |
2,553 | images/2553.png | molecule | 5,6-dihydropyrazino[1,2,3,4-lmn][1,10]phenanthr...|5,6-dihydropyrazino[1,2,3,4-lmn][1,10]phenanthroline-4,7-diium | c1c[n+]2CC[n+]3c4c2c(c1)ccc4ccc3 |
2,555 | images/2555.png | molecule | 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-[2-(4-...|4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-[2-(4-aminophenoxy)ethyl] pyridinium bromide|cyanine dye LDP | Nc1ccc(cc1)OCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C |
2,558 | images/2558.png | molecule | 3-binaphthalene bipyridinium dye | null |
2,563 | images/2563.png | molecule | 1,2,3-benzotriazole | null |
2,564 | images/2564.png | molecule | 1,4-Dimethoxybenzene|1,4-dimethoxybenzene | COC1=CC=C(C=C1)OC |
2,565 | images/2565.png | host | OMeQ[6] | null |
2,566 | images/2566.png | molecule | 2,2'-dipyridine.HCl | null |
2,597 | images/2597.png | molecule | N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine|cyclobenzaprine | CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31 |
2,598 | images/2598.png | molecule | amitriptyline | null |
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