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 ⌀ |
|---|---|---|---|---|
2,111 | images/2111.png | molecule | SbF6|hexafluoroantimonate|hexafluoroantimony(1-) | F[Sb](F)(F)(F)(F)F |
2,112 | images/2112.png | molecule | hydrogensulfate | null |
2,114 | images/2114.png | molecule | butylammonium | CCCC[NH3+] |
2,116 | images/2116.png | molecule | 1-Pentyl-3-methylmidazolium | null |
2,117 | images/2117.png | molecule | spermine | NCCCNCCCCNCCCN |
2,119 | images/2119.png | host | TMGU | null |
2,120 | images/2120.png | molecule | 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium|paraquat|paraquat ion | C[n+]1ccc(cc1)c1cc[n+](cc1)C |
2,121 | images/2121.png | molecule | periodate ion | null |
2,123 | images/2123.png | host | Me6CB6 | null |
2,124 | images/2124.png | molecule | DMAE-NDI dication|N,N'-bis(2-dimethylammonioethyl)-Naphthalene diimide | O=C(N3CC[N+](C)([H])C)C1=C(C(C3=O)=CC=C2C4=O)C2=C(C(N4CC[N+](C)([H])C)=O)C=C1 |
2,125 | images/2125.png | molecule | DMAE-PDI dication|N,N'-bis(2-dimethylammonioethyl)-perylene diimide | O=C1N(CC[NH+](C)C)C(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)CC[NH+](C)C |
2,127 | images/2127.png | molecule | Ac-L-Phe anion|Acetyl L-Phenylalanine anion | [O-]C(=O)[C@H](Cc1ccccc1)NC(=O)C |
2,128 | images/2128.png | molecule | Ac-D-Phe anion|Acetyl D-Phenylalanine anion | [O-]C(=O)[C@@H](Cc1ccccc1)NC(=O)C |
2,131 | images/2131.png | molecule | METHYL ORANGE|sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate | CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+] |
2,133 | images/2133.png | molecule | 1,4-Diaminobutane dihydrochloride|butane-1,4-diamine;dihydrochloride | C(CCN)CN.Cl.Cl |
2,134 | images/2134.png | molecule | 1,4-Phenylenediamine dihydrochloride|benzene-1,4-diamine;dihydrochloride | C1=CC(=CC=C1N)N.Cl.Cl |
2,135 | images/2135.png | molecule | 4,4'-Bipyridine dihydrochloride | n1ccc(cc1)c1ccncc1.Cl.Cl |
2,136 | images/2136.png | molecule | cadaverine dihydrochloride|pentane-1,5-diamine dihydrochloride|pentane-1,5-diamine;dihydrochloride | C(CCN)CCN.Cl.Cl |
2,137 | images/2137.png | molecule | (2S)-2-amino-3-phenylpropanoic acid;hydrochloride|(2S)-2-amino-3-phenylpropanoic acidhydrochloride|Phenylalanine hydrochloride | C1=CC=C(C=C1)CC(C(=O)O)N.Cl |
2,138 | images/2138.png | molecule | p-Xylylendiamine 2+ | null |
2,139 | images/2139.png | molecule | 2-naphthyl-polyethylene glycol monomethyl ether polymer|2-naphthyl-polyethylene glycol monomethyl ether... | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO... |
2,141 | images/2141.png | host | CB7-OH | null |
2,142 | images/2142.png | molecule | biphenyl-polyethylene glycol monomethyl ether p... | null |
2,143 | images/2143.png | molecule | dibenzofuran polyethylene glycol monomethyl eth... | null |
2,144 | images/2144.png | molecule | p-xylylenediamine dihydrochloride | NCc1ccc(cc1)CN.Cl.Cl |
2,146 | images/2146.png | molecule | N,N′-dimethyldipyridyliumethylene | null |
2,147 | images/2147.png | molecule | CYCLOHEXANECARBOXYLIC ACID | null |
2,148 | images/2148.png | molecule | Cyclopentanecarboxylic acid|cyclopentanecarboxylic acid | C1CCC(C1)C(=O)O |
2,149 | images/2149.png | molecule | (2S)-2-acetamidopentanedioic acid|N-Acetyl-L-glutamic acid | CC(=O)NC(CCC(=O)O)C(=O)O |
2,150 | images/2150.png | molecule | 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol|Bisphenol AF | C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O |
2,151 | images/2151.png | molecule | 4,4'-Dihydroxybiphenyl | null |
2,152 | images/2152.png | molecule | 4-Isopropylphenol | null |
2,154 | images/2154.png | molecule | Sodium oxalate | null |
2,155 | images/2155.png | molecule | Disodium phenyl phosphate | null |
2,156 | images/2156.png | molecule | 1-methyl-3-propyl-1,2-dihydroimidazol-1-ium;bromide|[C3mim]Br | CCCN1C[NH+](C=C1)C.[Br-] |
2,157 | images/2157.png | molecule | 1-butyl-3-methylimidazol-3-ium chloride|1-butyl-3-methylimidazol-3-ium;chloride|[C4mim]Cl | CCCCN1C=C[N+](=C1)C.[Cl-] |
2,158 | images/2158.png | molecule | 1-butyl-3-methylimidazol-3-ium;tetrafluoroborate|[C4mim][BF4] | [B-](F)(F)(F)F.CCCCN1C=C[N+](=C1)C |
2,159 | images/2159.png | molecule | 1-hexyl-3-methylimidazol-3-ium;chloride|[C6mim]Cl | CCCCCCN1C=C[N+](=C1)C.[Cl-] |
2,160 | images/2160.png | molecule | 1-hexyl-3-methylimidazol-3-ium;bromide|[C6mim]Br | CCCCCCN1C=C[N+](=C1)C.[Br-] |
2,161 | images/2161.png | molecule | 1-methyl-3-octylimidazol-1-ium;bromide|[C8mim]Br | CCCCCCCCN1C=C[N+](=C1)C.[Br-] |
2,162 | images/2162.png | molecule | 1-methyl-3-octylimidazol-1-ium chloride|1-methyl-3-octylimidazol-1-ium;chloride|[C8mim]Cl | CCCCCCCCN1C=C[N+](=C1)C.[Cl-] |
2,163 | images/2163.png | molecule | dicyclomine | null |
2,165 | images/2165.png | molecule | (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysine|KTTK | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@H](O)C)[C@H](O)C)N |
2,166 | images/2166.png | molecule | (S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysinyl-(S)-serine|KTTKS | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCCN)[C@H](O)C)[C@H](O)C)N |
2,167 | images/2167.png | molecule | (S)-Glycinyl-(S)-argininyl-(S)-glycinyl-(S)-glycine|GRGG | NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CCCNC(=N)N |
2,168 | images/2168.png | molecule | Ac-His-OMe|tert-Butyloxycarbonyl-(S)-histidine methyl ester | COC(=O)[C@H](Cc1nc[nH]c1)NC(=O)OC(C)(C)C |
2,175 | images/2175.png | molecule | N-TOSYL-(S)-ARGININE METHYL ESTER HYDROCHLORIDE|Tos-Arg-OMe | COC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N.Cl |
2,176 | images/2176.png | molecule | propan-1-amine hydrochloride|propan-1-amine;hydrochloride|propylamine hydrochloride | CCCN.Cl |
2,177 | images/2177.png | molecule | Propranolol hydrochloride | null |
2,179 | images/2179.png | molecule | 2-methylisoquinolin-2-ium|N-Methylisoquinolinium | C[N+]1=CC2=CC=CC=C2C=C1 |
2,180 | images/2180.png | molecule | 6-phenylpyridin-3-amine | null |
2,181 | images/2181.png | molecule | Dansylcholine | null |
2,183 | images/2183.png | molecule | IR780 | null |
2,185 | images/2185.png | host | Naphthalene-receptor 1 | null |
2,186 | images/2186.png | molecule | Cadmium ion|cadmium(2+) | [Cd+2] |
2,187 | images/2187.png | host | Naphthalene-receptor 2 | null |
2,188 | images/2188.png | host | Naph-Cu2+ 1 | null |
2,189 | images/2189.png | molecule | (2R)-2-amino-2-phenylacetic acid|(D)-Phenylglycine | C1=CC=C(C=C1)C(C(=O)O)N |
2,190 | images/2190.png | molecule | (2S)-2-amino-2-phenylacetic acid|L-Phenylglycine | C1=CC=C(C=C1)C(C(=O)O)N |
2,191 | images/2191.png | molecule | D-alanine | null |
2,192 | images/2192.png | molecule | (2S)-2-aminobutanedioic acid|L-aspartic acid | C(C(C(=O)O)N)C(=O)O |
2,193 | images/2193.png | molecule | (2R)-2-aminobutanedioic acid|D-Aspartic acid | C(C(C(=O)O)N)C(=O)O |
2,194 | images/2194.png | molecule | (2R)-2-aminopentanedioic acid|D-glutamic acid | C(CC(=O)O)C(C(=O)O)N |
2,196 | images/2196.png | host | Rotaxane | null |
2,197 | images/2197.png | host | HPTS | null |
2,204 | images/2204.png | molecule | DX|Phenoxy-1,2-dioxetane | COC1(OOC21[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3)c1cccc(c1)O |
2,205 | images/2205.png | molecule | 4,9-Dihydroxydiamantane|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol | C1C2C3CC4(CC2C5CC1(CC3C5C4)O)O |
2,206 | images/2206.png | molecule | Diamantan-4-ol|pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-4-ol | C1C2CC3C4C1C5CC(C4)(CC3C5C2)O |
2,207 | images/2207.png | molecule | 3,9-Dihydroxytriamantane | O[C@]12C[C@@H]3[C@@H]4[C@H](C1)C1C5(C2)C3[C@@H]2[C@H](C4)[C@@]1(O)C[C@H](C5)C2 |
2,208 | images/2208.png | molecule | 4-(2-amino-1-hydroxyethyl)phenol|octopamine | C1=CC(=CC=C1C(CN)O)O |
2,211 | images/2211.png | molecule | dibromomethane | C(Br)Br |
2,212 | images/2212.png | molecule | IODOMETHANE|iodomethane | CI |
2,213 | images/2213.png | molecule | 1-BROMOPROPANE|1-bromopropane | CCCBr |
2,214 | images/2214.png | molecule | Chloroform-D|trichloro(deuterio)methane | C(Cl)(Cl)Cl |
2,215 | images/2215.png | molecule | Bromochloromethane|bromo(chloro)methane | C(Cl)Br |
2,217 | images/2217.png | host | bisurea-receptor-NO2 | null |
2,218 | images/2218.png | molecule | (C60-Ih)[5,6]fullerene|Buckminsterfullerene | C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23 |
2,220 | images/2220.png | molecule | TBAnitrate | null |
2,221 | images/2221.png | host | bisurea-receptor | null |
2,222 | images/2222.png | host | bisurea-receptor-Cl | null |
2,223 | images/2223.png | host | bisurea-receptor-F | null |
2,224 | images/2224.png | host | bisurea-receptor-OMe | null |
2,225 | images/2225.png | host | bisurea-receptor-NMe2 | null |
2,226 | images/2226.png | host | bisurea-receptor-tBu | null |
2,227 | images/2227.png | host | Pyridine-bisurea-receptor | null |
2,228 | images/2228.png | host | H+Pyridine-bisurea-receptorTFA | null |
2,251 | images/2251.png | molecule | L-serine | null |
2,255 | images/2255.png | molecule | L-cysteine | null |
2,322 | images/2322.png | molecule | 2-phenylacetic acid | C1=CC=C(C=C1)CC(=O)O |
2,333 | images/2333.png | molecule | beta-alanine | null |
2,334 | images/2334.png | molecule | 1,3-diaminopropane | null |
2,336 | images/2336.png | host | Bu,NEt2coumarinCHO | null |
2,337 | images/2337.png | host | NEt2coumarinCHO | null |
2,338 | images/2338.png | molecule | 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione|Mitoxantrone | C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO |
2,339 | images/2339.png | host | cyclometalated [N,C,N-Pt(II)] framework | null |
2,340 | images/2340.png | molecule | 4-ETHYLPHENOL|4-ethylphenol | CCC1=CC=C(C=C1)O |
2,341 | images/2341.png | molecule | 3-(4-hydroxyphenyl)-2-oxopropanoic acid|4-Hydroxyphenylpyruvic acid | C1=CC(=CC=C1CC(=O)C(=O)O)O |
2,342 | images/2342.png | molecule | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|ceftazidime | CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-] |
2,343 | images/2343.png | molecule | 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide|chloramphenicol | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
2,344 | images/2344.png | molecule | 2-(2,5-dihydroxyphenyl)acetic acid|Homogentisic acid | C1=CC(=C(C=C1O)CC(=O)O)O |
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