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 ⌀ |
|---|---|---|---|---|
365 | images/365.png | molecule | 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol|L-Noradrenaline | C1=CC(=C(C=C1C(CN)O)O)O |
367 | images/367.png | molecule | (-)-ephedrine | null |
369 | images/369.png | host | Cyclobis(paraquat-1,4-phenylene) tetrakis(hexaf... | null |
370 | images/370.png | molecule | 4-(2-aminoethyl)phenol|Tyramine | C1=CC(=CC=C1CCN)O |
372 | images/372.png | molecule | L-3,4-Dihydroxyphenylalanine | null |
374 | images/374.png | molecule | (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol|D-Glucosamine | C(C1C(C(C(C(O1)O)N)O)O)O |
375 | images/375.png | molecule | (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol|D-Glucose | C(C1C(C(C(C(O1)O)O)O)O)O |
376 | images/376.png | molecule | D-Fructose | null |
377 | images/377.png | molecule | D-Cellobiose | null |
378 | images/378.png | molecule | (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one|Vitamin C | C(C(C1C(=C(C(=O)O1)O)O)O)O |
379 | images/379.png | molecule | Phloroglucinol|benzene-1,3,5-triol | C1=C(C=C(C=C1O)O)O |
380 | images/380.png | host | [2.2.2]Cryptand | null |
382 | images/382.png | molecule | 1-(hydroxymethyl)-ferrocene|cyclopentane;cyclopentylmethanol;iron | [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C]([CH]1)CO.[Fe] |
384 | images/384.png | host | Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(ox... | null |
386 | images/386.png | molecule | 1,1,1,2,3,3,3-heptadeuterio-2-(trideuteriomethyl)propane|Isobutane-d10 | CC(C)C |
387 | images/387.png | molecule | Hexane|hexane|n-Hexane | CCCCCC |
388 | images/388.png | molecule | 2-Methylpentane|2-methylpentane|Isohexane | CCCC(C)C |
389 | images/389.png | molecule | 2,3-Dimethylbutane|2,3-dimethylbutane | CC(C)C(C)C |
390 | images/390.png | molecule | Cyclohexane|cyclohexane | C1CCCCC1 |
391 | images/391.png | molecule | Heptane|heptane|n-Heptane | CCCCCCC |
393 | images/393.png | molecule | 5-Methoxyindole|5-methoxy-1H-indole | COC1=CC2=C(C=C1)NC=C2 |
394 | images/394.png | molecule | 2-(1H-indol-3-yl)ethanol|Tryptophol | C1=CC=C2C(=C1)C(=CN2)CCO |
395 | images/395.png | molecule | 2-Methoxyphenol|2-methoxyphenol | COC1=CC=CC=C1O |
396 | images/396.png | molecule | (E)-4,4'-(ethene-1,2-diyl)bis(1-methylpyridin-1-ium)|MVE|N,N’-Dimethyl-1,2-bis-(4-pyridinium)- ethylene | C[N+](C=C1)=CC=C1/C=C/C2=CC=[N+](C)C=C2 |
397 | images/397.png | molecule | 1-methyl-3-[[6-[(3-methylimidazol-3-ium-1-yl)me...|1-methyl-3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]naphthalen-2-yl]methyl]imidazol-1-ium | C[N+]1=CN(C=C1)CC2=CC3=C(C=C2)C=C(C=C3)CN4C=C[N+](=C4)C |
398 | images/398.png | molecule | 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane|Eucalyptol | CC1(C2CCC(O1)(CC2)C)C |
399 | images/399.png | molecule | (2E)-3,7-dimethylocta-2,6-dien-1-amine|Geranylamine | CC(=CCCC(=CCN)C)C |
400 | images/400.png | molecule | 1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol|Fenchol | CC1(C2CCC(C2)(C1O)C)C |
402 | images/402.png | molecule | 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)me...|1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium | C[N+]1=CN(C=C1)CC2=CC=C(C=C2)CN3C=C[N+](=C3)C |
403 | images/403.png | molecule | 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium|1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl... | C[N+]1=CN(C=C1)CC2=CC=C(C=C2)C3=CC=C(C=C3)CN4C=C[N+](=C4)C |
404 | images/404.png | molecule | 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene|Coptisine | C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 |
405 | images/405.png | molecule | Coralyne chloride | null |
406 | images/406.png | host | CB5 | null |
407 | images/407.png | molecule | 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene|Sanguinarine | C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 |
408 | images/408.png | molecule | 2,6-ANS|6-Phenylamino-naphthalene-2-sulfonic acid anion|6-anilinonaphthalene-2-sulfonate | C1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)[O-] |
409 | images/409.png | molecule | Prodan | null |
410 | images/410.png | molecule | (R)-Binaphthalene-diol|(R)-[1,1′-binaphthalene]-2,2′-diols|1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol | C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O |
411 | images/411.png | molecule | 2-Aminoanthracene|anthracen-2-amine | C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N |
412 | images/412.png | molecule | Pyranine|trisodium;8-hydroxypyrene-1,3,6-trisulfonate | C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
414 | images/414.png | molecule | 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene|Diquat | C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31 |
415 | images/415.png | molecule | 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione|Lumichrome | CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 |
416 | images/416.png | molecule | 2-Phenoxathiin-2-ylquinoxaline | null |
417 | images/417.png | molecule | (Ferrocen-1-yl)methyltrimethylammonium|cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl(trimethyl)azanium;iron(2+);iodide | C[N+](C)(C)CC1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2].[I-] |
419 | images/419.png | molecule | Bicyclo[2.2.2]octane-1,4-diyldimethanol|[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methanol | C1CC2(CCC1(CC2)CO)CO |
421 | images/421.png | host | Sugammadex | null |
423 | images/423.png | molecule | N-[[4-[[3-(dimethylamino)propylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]-N',N'-dimethylpropane-1,3-diamine|N1,N1'-(bicyclo[2.2.2]octane-1,4-diylbis(methyl...|N1,N1'-(bicyclo[2.2.2]octane-1,4-diylbis(methylene))bis(N3,N3-dimethylpropane-1,3-diamine) | CN(C)CCCNCC12CCC(CC1)(CC2)CNCCCN(C)C |
424 | images/424.png | host | Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis... | null |
425 | images/425.png | molecule | 1-Adamantylammonium|1-Adamantylazanium|1-adamantylazanium | C1C2CC3CC1CC(C2)(C3)[NH3+] |
426 | images/426.png | molecule | 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine|Gallamine | CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC |
427 | images/427.png | host | Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(b... | null |
428 | images/428.png | molecule | 3,6-Diaminoacridin-10-ium|3,6-diaminoacridin-10-ium|Proflavine | NC1=CC2=[NH+]C3=CC(N)=CC=C3C=C2C=C1 |
429 | images/429.png | molecule | Tubocurarine | null |
430 | images/430.png | molecule | 5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate|Cisatracurium | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
431 | images/431.png | molecule | (1R,4R)-cyclohexane-1,4-diamine|1,4‐diaminocyclohexane|cyclohexane-1,4-diamine | C1CC(CCC1N)N |
432 | images/432.png | molecule | Phenoxathiine-3-carbaldehyde | O=CC1=CC2=C(C=C1)SC3=CC=CC=C3O2 |
433 | images/433.png | molecule | 1-(Phenoxathiin-3-yl)ethan-1-one | null |
434 | images/434.png | molecule | Phenoxathiine-3-carboxylic acid|phenoxathiine-3-carboxylic acid | O=C(C1=CC2=C(C=C1)SC3=CC=CC=C3O2)O |
439 | images/439.png | molecule | 4-(5-(4-(dimethylamino)phenyl)oxazol-2-yl)benzenesulfonate|Dapoxyl | CN(C)C(C=C1)=CC=C1C2=CN=C(C3=CC=C(S(=O)([O-])=O)C=C3)O2 |
440 | images/440.png | molecule | 4-(dimethylamino)benzonitrile|4-DMABN | CN(C)C1=CC=C(C=C1)C#N |
442 | images/442.png | molecule | 2,2'-(1,3,6,8-tetraoxo-1,2,3,6,7,8-hexahydropyrene-2,7-diyl)bis(N,N,N-trimethylethan-1-aminium)|2,7-bis(2-(trimethyl-azaneyl)ethyl)pyrene-1,3,6,8(2H,7H)-tetraone|2,7-bis(2-(trimethyl-azaneyl)ethyl)pyrene-1,3,6... | O=C(C(CC[N+](C)(C)C)C1=O)C2=CC=C3C4=C2C1=CC=C4C(C(CC[N+](C)(C)C)C3=O)=O |
444 | images/444.png | molecule | 3-hydroxy-N-methyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide|Tropicamide (protonated) | CCN(C(C(C1=CC=CC=C1)CO)=O)CC2=CC=[NH+]C=C2 |
445 | images/445.png | molecule | Xe|Xenon|xenon | [Xe] |
446 | images/446.png | host | Cryptophane-A acid | null |
447 | images/447.png | molecule | Acetone|propan-2-one | CC(=O)C |
448 | images/448.png | molecule | Diethyl ether|Diethylether|ethoxyethane | CCOCC |
449 | images/449.png | molecule | Acetonitrile|acetonitrile | CC#N |
450 | images/450.png | molecule | Tetrahydrofuran|oxolane | C1CCOC1 |
451 | images/451.png | host | Dodecakis(3‐carboxypropyl)bambus[6]uril | null |
452 | images/452.png | host | Dodeca(3-methoxycarbonylpropyl)bambus[6]uril | null |
454 | images/454.png | host | Dodecakis(5‐carboxypentyl)bambus[6]uril | null |
455 | images/455.png | molecule | 4,4'-(cyclopent-1-ene-1,2-diylbis(5-methylthiophene-4,2-diyl))bis(1-methylpyridin-1-ium)|bis(dimethylpyridinium)diarylethene (open form) | C[N+]1=CC=C(C2=CC(C3=C(C4=C(C)SC(C(C=C5)=CC=[N+]5C)=C4)CCC3)=C(C)S2)C=C1 |
456 | images/456.png | molecule | 4,4'-((9aR,9bR)-9a,9b-dimethyl-5,6,9a,9b-tetrahydro-4H-indeno[5,4-b:6,7-b']dithiophene-2,8-diyl)bis(1-methylpyridin-1-ium)|bis(dimethylpyridinium)diarylethene (closed form) | C[C@@]12C(C=C(C3=CC=[N+](C)C=C3)S2)=C4C(CCC4)=C5[C@@]1(C)SC(C6=CC=[N+](C)C=C6)=C5 |
459 | images/459.png | molecule | 3,5-Dimethyladamantan-1-aminium | null |
460 | images/460.png | molecule | 3-Hydroxyadamantan-1-aminium | null |
462 | images/462.png | molecule | (Trimethylamino)methyl)ferrocene|[(trimethylammonio)methyl]ferrocene|cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl(trimethyl)azanium;iron(2+) | C[N+](C)(C)CC1=CC=C[CH-]1.[CH-]1C=CC=C1.[Fe+2] |
463 | images/463.png | molecule | ((Dimethylamino)methyl)ferrocene|cyclopenta-1,3-diene;1-cyclopenta-1,3-dien-1-yl-N,N-dimethylmethanamine;iron(2+) | CN(C)CC1=CC=C[CH-]1.[CH-]1C=CC=C1.[Fe+2] |
466 | images/466.png | host | semithio-Bambus[6]uril | null |
467 | images/467.png | molecule | Chloride anion|Cl-|chloride | [Cl-] |
468 | images/468.png | molecule | Br-|Bromide ion|bromide | [Br-] |
470 | images/470.png | molecule | I-|Iodide anion|iodide | [I-] |
472 | images/472.png | molecule | Tetrafluoroborate|tetrafluoroborate | [B-](F)(F)(F)F |
473 | images/473.png | host | Me12BU | null |
474 | images/474.png | molecule | Tetramethylammonium iodide|tetramethylazanium;iodide | C[N+](C)(C)C.[I-] |
476 | images/476.png | molecule | 1,2-Phenylenediamine|benzene-1,2-diamine | C1=CC=C(C(=C1)N)N |
481 | images/481.png | host | Dodeca(4-carboxybenzyl)bambus[6]uril | null |
483 | images/483.png | molecule | 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride|Chlorpromazine hydrochloride | CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl |
484 | images/484.png | molecule | 2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide;hydrochloride|Cinchocaine hydrochloride|Dibucaine hydrochloride | CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC.Cl |
485 | images/485.png | molecule | 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride|Tetracaine hydrochloride | CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl |
486 | images/486.png | molecule | Valethamate bromide|diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium;bromide | CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-] |
487 | images/487.png | molecule | 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride|Procaine hydrochloride | CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl |
488 | images/488.png | molecule | NO3-|Nitrate ion|nitrate | [N+](=O)([O-])[O-] |
489 | images/489.png | molecule | Perchlorate|Perchlorate ion|perchlorate | [O-]Cl(=O)(=O)=O |
491 | images/491.png | host | Cyclohexanohemi cucurbit[8]uril | null |
493 | images/493.png | molecule | Hexafluorophosphate|Phosphorus hexafluoride ion|hexafluorophosphate | F[P-](F)(F)(F)(F)F |
494 | images/494.png | molecule | Sodium hexafluoroantimonate | null |
495 | images/495.png | molecule | Tetrabutylammonium hexafluorophosphate | null |
496 | images/496.png | molecule | Sodium hexafluorophosphate|sodium;hexafluorophosphate | F[P-](F)(F)(F)(F)F.[Na+] |
497 | images/497.png | molecule | Tetrabutylammonium perrhenate | null |
498 | images/498.png | molecule | Sodium periodate | null |
499 | images/499.png | molecule | Tetrabutylammonium perchlorate | null |
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