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 ⌀ |
|---|---|---|---|---|
1,921 | images/1921.png | host | 5-Iodo-N,N'-bis[6-(pentanoylamino)pyrid-2-yl]is... | null |
1,922 | images/1922.png | host | 5-Nitro-N,N'-bis[6-(pentanoylamino)pyrid-2-yl]i... | null |
1,923 | images/1923.png | host | 4,6-Dibromo-N,N'-bis[6-(pentanoylamino)pyrid-2-... | null |
1,925 | images/1925.png | host | 5-Iodo-N,N'-Bis[6-(2-ethylhexanoylamino)pyrid-2... | null |
1,927 | images/1927.png | host | 5-Nitro-N,N'-bis[6-(2-ethylhexanoylamino)pyrid-... | null |
1,929 | images/1929.png | host | 5-Benzoyloxy-N,N'-bis[6-(2-ethylhexanoyl)aminop... | null |
1,930 | images/1930.png | host | 5-Benzoyloxy-N,N'-bis[6-(pentanoylamino)pyrid-2... | null |
1,931 | images/1931.png | molecule | 5,5-diethyl-1,3-diazinane-2,4,6-trione|Barbital|Diethylbarbituric acid | CCC1(C(=O)NC(=O)NC1=O)CC |
1,932 | images/1932.png | molecule | (2S)-2-amino-3-(1H-indol-3-yl)propanamide|L-Trp-NH2|L-Tryptophanamide | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N |
1,933 | images/1933.png | molecule | (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide|N-Acetyl-L-Trp-NH2|N-Acetyl-L-tryptophanamide | CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N |
1,934 | images/1934.png | molecule | (2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid|L-Trp-L-Pro|L-Tryptophyl-L-proline | C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)O |
1,935 | images/1935.png | molecule | (4S)-4-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid|L-Glu-L-Trp|Oglufanide | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCC(=O)O)N |
1,936 | images/1936.png | molecule | (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,... | CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O |
1,937 | images/1937.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid|L-Phe-L-Ala|L-Phenylalanyl-L-alanine | CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N |
1,938 | images/1938.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid|L-Phe-L-Val|L-phenylalanyl-L-valine | CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N |
1,939 | images/1939.png | molecule | L-Ala-L-Phe | null |
1,940 | images/1940.png | molecule | (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid|L-Asp-L-Phe|L-Aspartyl-L-phenylalanine | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N |
1,941 | images/1941.png | molecule | (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid|Aspartame | COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N |
1,942 | images/1942.png | molecule | 4-Nitro-D-phenylalanine | null |
1,943 | images/1943.png | molecule | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol|Phenyl-β-D-glucopyranoside | C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O |
1,944 | images/1944.png | molecule | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Penicillin G | CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
1,945 | images/1945.png | molecule | (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Ampicillin | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C |
1,949 | images/1949.png | host | CB7-TEG-BC | null |
1,950 | images/1950.png | host | CB7-HEG-BC | null |
1,952 | images/1952.png | molecule | Tetramethylammonium chloride|tetramethylazanium;chloride | C[N+](C)(C)C.[Cl-] |
1,954 | images/1954.png | molecule | (-)-camphor|(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | CC1(C2CCC1(C(=O)C2)C)C |
1,957 | images/1957.png | molecule | Dihydrogen phosphate|Dihydrogenphosphate|dihydrogen phosphate | OP(=O)(O)[O-] |
1,965 | images/1965.png | molecule | Tetrabutylammonium 4-nitrobenzoate | null |
1,966 | images/1966.png | molecule | Tetrabutylammonium dihydrogenphosphate|Tetrabutylammonium dihydrogenphosphate|dihydrogen phosphate;tetrabutylazanium | CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)(O)[O-] |
1,967 | images/1967.png | molecule | tetrabutylammonium 2,2'-bisphenolcyclophosphate | [O-]P1(=O)Oc2ccccc2-c2c(O1)cccc2.CCCC[N+](CCCC)(CCCC)CCCC |
1,968 | images/1968.png | molecule | tetrabutylammonium 5-oxylato-5h-dibenzophosphol... | null |
1,969 | images/1969.png | molecule | Tetrabutylammonium squaric acid | [O-]C1=C([O-])C(=O)C1=O.CCCC[N+](CCCC)(CCCC)CCCC |
1,970 | images/1970.png | molecule | Tetrabutylammonium 4,6-bis(phenylethynyl)-5-oxy... | null |
1,971 | images/1971.png | host | tetraallyl-bicyclic guanidinium iodide | null |
1,972 | images/1972.png | host | tetracarboxamide-bicyclic guanidinium iodide | null |
1,981 | images/1981.png | host | sCx5-6C | null |
1,983 | images/1983.png | host | aCx4-Bz-COOH | null |
1,984 | images/1984.png | molecule | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione|doxorubicin | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O |
1,985 | images/1985.png | molecule | Epirubicin | null |
1,986 | images/1986.png | molecule | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione|pirarubicin | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6 |
1,987 | images/1987.png | molecule | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate|paclitaxel | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C |
1,988 | images/1988.png | molecule | 10-Hydroxycamptothecin | null |
1,989 | images/1989.png | molecule | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate|irinotecan | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7 |
1,990 | images/1990.png | molecule | tamoxifen | null |
1,992 | images/1992.png | molecule | docetaxel | null |
1,993 | images/1993.png | molecule | 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|floxuridine | C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O |
1,994 | images/1994.png | molecule | daunorubicin | null |
1,995 | images/1995.png | molecule | (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione|4-demethoxydaunorubicin|Idarubicin | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O |
1,996 | images/1996.png | host | Cx4-NH2 | null |
1,997 | images/1997.png | molecule | silicon(IV) phthalocyanine | null |
1,998 | images/1998.png | molecule | 6-((2-((2-amino-2-oxoethyl)amino)-2-oxoethyl)am... | null |
2,003 | images/2003.png | molecule | Ac-GKG-NH2 | [NH3+]CCCCC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C |
2,004 | images/2004.png | molecule | Ac-GGK-OH | null |
2,005 | images/2005.png | host | Guanidinocalix[5]arene pentadodecyl ether | null |
2,008 | images/2008.png | molecule | (Z)-octadec-9-enoate|oleate|oleic acid | CCCCCCCCC=CCCCCCCCC(=O)[O-] |
2,010 | images/2010.png | molecule | chlorambucil | null |
2,011 | images/2011.png | molecule | (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid|methotrexate | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
2,017 | images/2017.png | molecule | AzobPy | null |
2,027 | images/2027.png | molecule | 3-Hydroxy-2-naphthoic acid|3-hydroxynaphthalene-2-carboxylic acid | C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O |
2,028 | images/2028.png | molecule | 1,3-benzodioxole-5-carboxylic acid|piperonylic acid | C1OC2=C(O1)C=C(C=C2)C(=O)O |
2,029 | images/2029.png | host | TEEtOA | null |
2,045 | images/2045.png | molecule | PMA | null |
2,046 | images/2046.png | host | PMCD-perylene bisimides | null |
2,047 | images/2047.png | molecule | [5,10,15,20-tetrakis- (4-sulfonatophenyl)porphi... | null |
2,049 | images/2049.png | molecule | 1-pyrenebutyric acid sodium salt | [Na]OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1 |
2,053 | images/2053.png | molecule | 5FBVI | null |
2,054 | images/2054.png | molecule | 3-(2,3,5,6-tetrafluorobenzyl)-1-vinyl-1H-imidazol-3-ium|4FBVI | C=Cn1cc[n+](c1)Cc1c(F)c(F)cc(c1F)F |
2,060 | images/2060.png | molecule | 1-methyl-3-((perfluorophenyl)methyl)-1H-imidazol-3-ium|5FBMI | Cn1cc[n+](c1)Cc1c(F)c(F)c(c(c1F)F)F |
2,061 | images/2061.png | molecule | 1-((perfluorophenyl)methyl)pyridin-1-ium|5FBPy | Fc1c(C[n+]2ccccc2)c(F)c(c(c1F)F)F |
2,062 | images/2062.png | molecule | 5FBTMA|N,N,N-trimethyl-1-(perfluorophenyl)methanaminium | Fc1c(C[N+](C)(C)C)c(F)c(c(c1F)F)F |
2,063 | images/2063.png | molecule | 3-benzyl-1-vinyl-1H-imidazol-3-ium|BVI | C=Cn1cc[n+](c1)Cc1ccccc1 |
2,067 | images/2067.png | molecule | (6E,9E,16E,19E)-1,5,15(1,4),11(4,1)-tetrapyridi... | null |
2,068 | images/2068.png | molecule | Acridine hydrochloride | null |
2,069 | images/2069.png | host | PM-β-CD | null |
2,070 | images/2070.png | host | 6I-O-(1-naphtholxy)-2I,31-di-O- methylhexakis(2... | null |
2,071 | images/2071.png | host | 6I-O-(8-hydroxyquinoline)-2I,31- di-O-methylhex... | null |
2,074 | images/2074.png | molecule | Sodium deoxycholate|deoxycholic acid sodium salt|sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+] |
2,077 | images/2077.png | molecule | Ru(II)[bpy]3 | null |
2,078 | images/2078.png | host | CB10 | null |
2,080 | images/2080.png | molecule | 4-HAB | null |
2,081 | images/2081.png | molecule | 4-AAB | null |
2,085 | images/2085.png | molecule | DiCh | null |
2,086 | images/2086.png | molecule | 1,10-phenanthroline;ruthenium(2+)|Ru(II)[phen]3|Tris(1,10-phenanthroline)ruthenium(2+) | C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru+2] |
2,087 | images/2087.png | molecule | Ir(III)[phen]3 | null |
2,088 | images/2088.png | molecule | Ir(III)[bpy]3 | null |
2,089 | images/2089.png | molecule | [Ir(I)(ppy)2(bpy)]+ | null |
2,090 | images/2090.png | molecule | [4,4′-Dimethyl-2,2′-dipyridyl]bis[2-(2-pyridiny...|[4,4′-Dimethyl-2,2′-dipyridyl]bis[2-(2-pyridinyl-N)phenyl-C]iridium(I) | c1ccc(cc1)c1ccccn1.c1ccc(cc1)c1ccccn1.Cc1ccnc(c1)c1nccc(c1)C.[Ir+] |
2,091 | images/2091.png | molecule | [{Ru(phen)2}2bb5] 4 | null |
2,092 | images/2092.png | molecule | [3,4,7,8-tetramethyl-1,10-phenanthroline][1,7-... | null |
2,093 | images/2093.png | molecule | 3FBVI | null |
2,094 | images/2094.png | molecule | 2FBVI|3-(3,5-difluorobenzyl)-1-vinyl-1H-imidazol-3-ium | C=Cn1cc[n+](c1)Cc1cc(F)cc(c1)F |
2,095 | images/2095.png | molecule | [Ir(ppy-CH2NH2Bu)2(bpy)]3+ | null |
2,096 | images/2096.png | molecule | bicyclo[2.2.2]octane-1,4-diyldimethanamine | NCC12CCC(CC1)(CC2)CN |
2,099 | images/2099.png | molecule | 4-(diethylamino)benzonitrile|4-DEABN | CCN(CC)C1=CC=C(C=C1)C#N |
2,100 | images/2100.png | molecule | N-retinylidine-N-ethanolamine | OCC[n+]1ccc(cc1/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C |
2,103 | images/2103.png | molecule | triclosan | null |
2,104 | images/2104.png | host | Hydroxypropyl-β-Cyclodextrin | null |
2,105 | images/2105.png | host | HSA | null |
2,106 | images/2106.png | molecule | 4-butyl-1,2-diphenylpyrazolidine-3,5-dione|phenylbutazone | CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 |
2,107 | images/2107.png | molecule | warfarin | null |
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