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 ⌀ |
|---|---|---|---|---|
940 | images/940.png | host | [3.3.2]Cryptand | null |
941 | images/941.png | host | [3.3.3]Cryptand | null |
942 | images/942.png | host | [2.2.C8]Cryptand | null |
943 | images/943.png | host | Dimethyl-tetraoxa-diazacyclooctadecane | null |
944 | images/944.png | host | 7,16-Bis[2-(2-methoxyethoxy)ethyl]-1,4,10,13-te... | null |
945 | images/945.png | host | Dicyclohexano-18-Crown-6 | null |
946 | images/946.png | molecule | 4-Methylbenzylamine | null |
947 | images/947.png | molecule | Thallium cation|Tl+|thallium(1+) | [Tl+] |
948 | images/948.png | molecule | Ammonium|Ammonium ion|azanium | [NH4+] |
949 | images/949.png | molecule | Dimercury(2+)|Hg2(2+)|mercury(1+) | [Hg+].[Hg+] |
950 | images/950.png | molecule | Lead cation|Pb2+|lead(2+) | [Pb+2] |
951 | images/951.png | host | EDTA | null |
958 | images/958.png | host | Uramildiacetic acid | null |
962 | images/962.png | host | Enniatin b | null |
963 | images/963.png | host | Valinomycin | null |
964 | images/964.png | molecule | N-Butyladamantan-1-aminium | CCCC[NH2+]C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 |
966 | images/966.png | molecule | 6-Methoxy-1-methylquinolinium|6-methoxy-1-methylquinolin-1-ium | C[N+]1=CC=CC2=C1C=CC(=C2)OC |
967 | images/967.png | molecule | 1,3-Dimethylimidazolium|1,3-dimethylimidazol-1-ium | CN1C=C[N+](=C1)C |
968 | images/968.png | molecule | Bis(3,5-dimethoxybenzyl)-4,4′-bipyridinium | COc1cc(cc(c1)OC)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(OC)cc(c1)OC |
969 | images/969.png | molecule | 1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-...|1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium | CCOc1cc(cc(c1)OCC)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(OCC)cc(c1)OCC |
970 | images/970.png | molecule | 3′,4′,7-Trimethoxyflavylium ion|Trimethoxyflavylium ion | COc1ccc2c(c1)[o+]c(cc2)c1ccc(c(c1)OC)OC |
971 | images/971.png | molecule | 7-Methoxy-4-methylflavylium cation | COc1ccc2c(c1)[o+]c(cc2C)c1ccccc1 |
972 | images/972.png | molecule | 2-Aminoanthracenium cation | [NH3+]c1ccc2c(c1)cc1c(c2)cccc1 |
973 | images/973.png | molecule | Acridine (protonated) | c1ccc2c(c1)[nH+]c1c(c2)cccc1 |
974 | images/974.png | molecule | 1-(3,5-dimethylbenzyl)-1'-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-[4,4'-bipyridine]-1,1'-diium|N-TEG-N'-(3,5-dimethylbenzyl)-4,4'-bipyridinium | COCCOCCOCC[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cc(C)cc(c1)C |
975 | images/975.png | molecule | Oxaliplatin|[(1R,2R)-2-azanidylcyclohexyl]azanide;oxalate;platinum(4+) | C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4] |
977 | images/977.png | molecule | propiononitrile | null |
978 | images/978.png | molecule | 1-propanol|propan-1-ol | CCCO |
979 | images/979.png | molecule | 1H-pyrrole|Pyrrole | C1=CNC=C1 |
980 | images/980.png | molecule | Furan|furan | C1=COC=C1 |
981 | images/981.png | molecule | 2-Butanone|2-butanone|butan-2-one | CCC(=O)C |
982 | images/982.png | molecule | DMF|N,N-dimethylformamide | CN(C)C=O |
983 | images/983.png | molecule | N,N-bis(diisopropylphenyl)isophthalamide|N1,N3-bis(2,6-diisopropylphenyl)isophthalamide | CC(c1cccc(c1NC(=O)c1cccc(c1)C(=O)Nc1c(cccc1C(C)C)C(C)C)C(C)C)C |
984 | images/984.png | host | Trifluoroacetamido-cyclohexyl-4-nitro-1H-pyrrol... | null |
985 | images/985.png | host | Trichloroacetamido-cyclohexyl-4-nitro-1H-pyrrol... | null |
986 | images/986.png | host | Tribromoacetamido-cyclohexyl-4-nitro-1H-pyrrole... | null |
987 | images/987.png | host | Acetamido-cyclohexyl-4-nitro-1H-pyrrole-2-bisan... | null |
988 | images/988.png | molecule | N,N-Dihexylisophthalamide|N1,N3-Dihexylisophthalamide | CCCCCCNC(=O)c1cccc(c1)C(=O)NCCCCCC |
989 | images/989.png | molecule | N,N-bis(diisopropyl-4-nitrophenyl)isophthalamide|N1,N3-bis(2,6-diisopropyl-4-nitrophenyl)isophthalamide | CC(c1cc(cc(c1NC(=O)c1cccc(c1)C(=O)Nc1c(cc(cc1C(C)C)[N+](=O)[O-])C(C)C)C(C)C)[N+](=O)[O-])C |
990 | images/990.png | molecule | N,N-Bis(dimethylamino)-2,6-diisopropylphenyl)is...|N,N-Bis(dimethylamino)-2,6-diisopropylphenyl)isophthalamide|N1,N3-bis(4-(dimethylamino)-2,6-diisopropylphenyl)isophthalamide | CC(c1cc(cc(c1NC(=O)c1cccc(c1)C(=O)Nc1c(cc(cc1C(C)C)N(C)C)C(C)C)C(C)C)N(C)C)C |
991 | images/991.png | molecule | N-Phenyl-2-naphthylammonium cation | c1ccc(cc1)[NH2+]c1ccc2c(c1)cccc2 |
992 | images/992.png | molecule | 1-Butanol|butan-1-ol | CCCCO |
993 | images/993.png | molecule | 1,1'-bis(5-carboxypentyl)-[4,4'-bipyridine]-1,1'-diium|Bis(5-carboxypentyl)-N,N'-bipyridiniium | OC(=O)CCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCC(=O)O |
994 | images/994.png | molecule | DMSO|Dimethyl sulfoxide|methylsulfinylmethane | CS(=O)C |
996 | images/996.png | molecule | 3-Pentanone|pentan-3-one | CCC(=O)CC |
997 | images/997.png | molecule | 1-Pentanol | null |
998 | images/998.png | molecule | 1-Hexanol|hexan-1-ol | CCCCCCO |
1,001 | images/1001.png | molecule | Hexanoic acid|hexanoic acid | CCCCCC(=O)O |
1,003 | images/1003.png | molecule | 2,6-diaminohexanoic acid|D/L-Lys|D/L-lysine | C(CCN)CC(C(=O)O)N |
1,004 | images/1004.png | molecule | (2R)-2-amino-3-phenylpropanamide|D-phenylalanine amide | C1=CC=C(C=C1)CC(C(=O)N)N |
1,005 | images/1005.png | molecule | Tropicamide | null |
1,006 | images/1006.png | molecule | 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol|Epinephrine,L-Adrenaline|L-Adrenaline | CNCC(C1=CC(=C(C=C1)O)O)O |
1,008 | images/1008.png | molecule | (2S)-2-amino-6-(methylamino)hexanoic acid|Methyllysine|N6-Methyllysine | CNCCCCC(C(=O)O)N |
1,009 | images/1009.png | molecule | (2S)-2-amino-6-(dimethylamino)hexanoic acid|Dimethyllysine|N6-Dimethyllysine | CN(C)CCCCC(C(=O)O)N |
1,010 | images/1010.png | molecule | N6-Trimethyllysine|Trimethyllysine|[(5S)-5-amino-5-carboxypentyl]-trimethylazanium | C[N+](C)(C)CCCCC(C(=O)O)N |
1,011 | images/1011.png | molecule | (2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid|Asymmetric dimethylarginine|asymmetric N,N-dimethylarginine | CN(C)C(=NCCCC(C(=O)O)N)N |
1,012 | images/1012.png | molecule | (2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid|Symmetric dimethylarginine|Symmetric-N,N-dimethylarginine | CNC(=NC)NCCCC(C(=O)O)N |
1,013 | images/1013.png | molecule | 2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid|Methylarginine | CN=C(N)NCCCC(C(=O)O)N |
1,014 | images/1014.png | molecule | 4-methylbenzenesulfonate;(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole|Thiazole orange | CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)C |
1,016 | images/1016.png | molecule | 2-pyridin-2-ylpyridine;quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)|[Ru(bpy)2dppz]2+ | C1=CC=C2C(=C1)N=C3C4=C(C5=C(C3=N2)C=CC=N5)N=CC=C4.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] |
1,019 | images/1019.png | host | sCx4-Ph | null |
1,020 | images/1020.png | molecule | Ac-RKST-NH2|RKST | NCCCCC(C(=O)NC(C(=O)NC(C(=O)N)[C@H](O)C)CO)NC(=O)C(NC(=O)C)CCCNC(=N)N |
1,021 | images/1021.png | molecule | Ac-RKme3ST-NH2|RKme3ST | OCC(C(=O)NC(C(=O)N)[C@H](O)C)NC(=O)C(NC(=O)C(NC(=O)C)CCCNC(=N)N)CCCC[N+](C)(C)C |
1,022 | images/1022.png | molecule | (2S)-6-acetamido-2-aminohexanoic acid|N6-Acetyllysine | CC(=O)NCCCCC(C(=O)O)N |
1,023 | images/1023.png | host | syn-Urea Naphthotube | null |
1,024 | images/1024.png | host | anti-Urea Naphthotube | null |
1,026 | images/1026.png | molecule | 1,4-Dioxane | C1COCCO1 |
1,031 | images/1031.png | molecule | 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-sulfobenzenesulfonate|Sulforhodamine B|Sulforhodamine b | CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-] |
1,033 | images/1033.png | molecule | Brilliant green|[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulfate | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-] |
1,034 | images/1034.png | molecule | 5-Hexynoic acid|5-hexynoic acid|hex-5-ynoic acid | C#CCCCC(=O)O |
1,035 | images/1035.png | molecule | 3-Nitrobenzoic acid|3-nitrobenzoic acid | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O |
1,036 | images/1036.png | molecule | 4-Cyanobenzoic acid|4-cyanobenzoic acid | C1=CC(=CC=C1C#N)C(=O)O |
1,037 | images/1037.png | molecule | 4-Bromoadamantane-1-carboxylic acid|4-bromoadamantane-1-carboxylic acid | C1C2CC3CC(C2)(CC1C3Br)C(=O)O |
1,038 | images/1038.png | molecule | 1-Hexanaminium, N,N,N-trimethyl-chloride|N-Hexyltrimethylammonium chloride|hexyl(trimethyl)azanium;chloride | CCCCCC[N+](C)(C)C.[Cl-] |
1,039 | images/1039.png | molecule | Phenethyltrimethylammonium chloride | null |
1,040 | images/1040.png | molecule | styrylcoumarin|styrylcoumarin-1 | CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1cc[n+](cc1)C)CC.[I-] |
1,041 | images/1041.png | molecule | (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-y...|(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1cc[n+](cc1)CCC[N+](C)(C)C)CC.[Br-].[Br-] |
1,043 | images/1043.png | molecule | Neutral Red protonated | Cc1cc2nc3-c([nH]c2cc1N)cc(=[N+](C)C)cc3 |
1,044 | images/1044.png | molecule | (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid|(s)-(-)-perillic acid | CC(=C)C1CCC(=CC1)C(=O)O |
1,045 | images/1045.png | molecule | (3S)-3,7-dimethyloct-6-enoic acid|(s)-(-)-citronellic acid | CC(CCC=C(C)C)CC(=O)O |
1,046 | images/1046.png | molecule | trans-4-methylcyclohexyl(trimethyl)ammonium | null |
1,047 | images/1047.png | host | TEMOA | null |
1,048 | images/1048.png | molecule | Sodium fluoride | null |
1,049 | images/1049.png | molecule | Sodium sulfate | null |
1,050 | images/1050.png | molecule | Sodium bromide|sodium;bromide | [Na+].[Br-] |
1,052 | images/1052.png | molecule | Sodium iodide|sodium;iodide | [Na+].[I-] |
1,053 | images/1053.png | molecule | Sodium thiocyanate|sodium;thiocyanate | C(#N)[S-].[Na+] |
1,054 | images/1054.png | molecule | Sodium perchlorate|sodium;perchlorate | [O-]Cl(=O)(=O)=O.[Na+] |
1,056 | images/1056.png | molecule | Decanoic acid | null |
1,057 | images/1057.png | molecule | lauric acid | null |
1,058 | images/1058.png | molecule | 1-diadamantylcarboxylic acid|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylic acid | C1C2CC3C4C1C5CC(C4)(CC3C5C2)C(=O)O |
1,059 | images/1059.png | molecule | 4-aminodiamantane|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-4-amine | C1C2CC3C4C1C5CC(C4)(CC3C5C2)N |
1,060 | images/1060.png | molecule | 4,9-diaminodiamantane|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diamine | C1C2C3CC4(CC2C5CC1(CC3C5C4)N)N |
1,061 | images/1061.png | molecule | 1-Aminodiamantane|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-1-amine | C1C2CC3C4C1C5CC(C4)CC3(C5C2)N |
1,062 | images/1062.png | molecule | 9-carboxytriamantane | OC(=O)[C@]12C[C@@H]3[C@@H]4[C@H](C1)C1C5(C2)C3[C@@H]2[C@H](C4)[C@H]1C[C@H](C5)C2 |
1,063 | images/1063.png | molecule | 4-diadamantylcarboxylic acid|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylic acid | C1C2CC3C4C1C5CC(C4)CC3(C5C2)C(=O)O |
1,064 | images/1064.png | host | permethylated α-cyclodextrin | null |
1,065 | images/1065.png | molecule | Sodium trichloroacetate | null |
1,066 | images/1066.png | molecule | Sodium methanesulfonothioate|Sodium methanethiosulfonate|sodium;methyl-oxido-oxo-sulfanylidene-lambda6-sulfane | CS(=O)(=S)[O-].[Na+] |
1,067 | images/1067.png | molecule | Sodium perrhenate|sodium;oxido(trioxo)rhenium | [O-][Re](=O)(=O)=O.[Na+] |
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