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 ⌀ |
|---|---|---|---|---|
116 | images/116.png | molecule | (1R)-1-cyclohexylethanamine|(R)-(-)-1-Cyclohexylethylamine | CC(C1CCCCC1)N |
117 | images/117.png | molecule | (1S)-1-cyclohexylethanamine|(S)-(+)-1-Cyclohexylethylamine | CC(C1CCCCC1)N |
118 | images/118.png | molecule | (2S,3S)-2,3-dibenzoyloxybutanedioic acid|Dibenzoyl-D-tartaric acid|O,O′-dibenzoyl-d-tartaric acid | C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O |
119 | images/119.png | molecule | (2R,3R)-2,3-dibenzoyloxybutanedioic acid|Dibenzoyl-L-tartaric acid | C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O |
120 | images/120.png | molecule | (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid|O,O′-Di-p-toluoyl-D-tartaric acid | CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O |
121 | images/121.png | molecule | (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid|O,O′-Di-p-toluoyl-L-tartaric acid | CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O |
122 | images/122.png | molecule | (2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid|Gly-D-Phe | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN |
123 | images/123.png | molecule | (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid|Gly-L-Phe|glycyl-L-phenylalanine | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN |
124 | images/124.png | molecule | (2R)-2-cyclohexyl-2-hydroxyacetic acid|(R)-2-Cyclohexyl-2-hydroxyacetic acid|(R)-Hexahydromandelic acid | C1CCC(CC1)C(C(=O)O)O |
125 | images/125.png | molecule | (2S)-2-cyclohexyl-2-hydroxyacetic acid|(S)-Hexahydromandelic acid | C1CCC(CC1)C(C(=O)O)O |
126 | images/126.png | molecule | (1R,2R,5R)-2-Hydroxy-3-pinanone|(1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one | CC1(C2CC1C(C(=O)C2)(C)O)C |
127 | images/127.png | molecule | (1S,2D,5S)-(-)-2-Hydroxy-3-pinanone|(1S,2S,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one | CC1(C2CC1C(C(=O)C2)(C)O)C |
128 | images/128.png | molecule | 1,3,5,7-tetramethyl-3,7-dihydrobenzo[1,2-d:4,5-d']diimidazole-1,5-diium|MBBI|Tetramethyl benzobis (imidazolium) | C[N+]1=CN(C)C2=CC([N+](C)=CN3C)=C3C=C21 |
129 | images/129.png | molecule | 4-Iodophenol|4-iodophenol|p-Iodophenol | C1=CC(=CC=C1O)I |
130 | images/130.png | molecule | 2,7-Dihydroxynaphthalene|naphthalene-2,7-diol | C1=CC(=CC2=C1C=CC(=C2)O)O |
131 | images/131.png | molecule | 2-Hydroxynaphthalene|2-naphthol|naphthalen-2-ol | C1=CC=C2C=C(C=CC2=C1)O |
132 | images/132.png | molecule | (2R)-2-hydroxy-2-phenylacetic acid|(R)-(-)-Mandelic acid|(R)-Mandelic acid | C1=CC=C(C=C1)C(C(=O)O)O |
133 | images/133.png | molecule | (2S)-2-hydroxy-2-phenylacetic acid|(S)-(+)-Mandelic acid|(S)-Mandelic acid | C1=CC=C(C=C1)C(C(=O)O)O |
134 | images/134.png | molecule | Methyl-(R)-(-)-mandelate|R(-)-Mandelic acid methyl ester|methyl (2R)-2-hydroxy-2-phenylacetate | COC(=O)C(C1=CC=CC=C1)O |
135 | images/135.png | molecule | (S)-Mandelic acid methyl ester|Methyl-(S)-(+)-mandelate|methyl (2S)-2-hydroxy-2-phenylacetate | COC(=O)C(C1=CC=CC=C1)O |
136 | images/136.png | molecule | (2R)-2-methoxy-2-phenylacetic acid|(R)-(-)-alpha-Methoxyphenylacetic acid | COC(C1=CC=CC=C1)C(=O)O |
137 | images/137.png | molecule | (2S)-2-methoxy-2-phenylacetic acid|(S)-(+)-alpha-Methoxyphenylacetic acid | COC(C1=CC=CC=C1)C(=O)O |
138 | images/138.png | molecule | (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid|(R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid|(R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic... | COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F |
139 | images/139.png | molecule | (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid|(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)ph...|(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid | COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F |
140 | images/140.png | molecule | Proflavine|acridine-3,6-diamine | C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N |
141 | images/141.png | molecule | 3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine|AO HCl|Acridine Orange hydrochloride | CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C |
142 | images/142.png | molecule | 2,7-dimethylacridine-3,6-diamine;hydrochloride|Acridine Yellow G | CC1=CC2=CC3=CC(=C(C=C3N=C2C=C1N)N)C.Cl |
143 | images/143.png | molecule | Acridine red|methyl-[6-(methylamino)xanthen-3-ylidene]azanium;chloride | CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-] |
146 | images/146.png | molecule | Pyronin G|Pyronin Y|[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride | CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-] |
149 | images/149.png | molecule | (2S)-2-amino-3-phenylpropanamide|L-phenylalanine amide | C1=CC=C(C=C1)CC(C(=O)N)N |
150 | images/150.png | molecule | Pyronine b | null |
152 | images/152.png | molecule | Rhodamine B|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride | CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-] |
155 | images/155.png | molecule | D-Phe-Ala-methyl ester HCl|D-Phenylalanine methyl ester HCl|methyl (2R)-2-amino-3-phenylpropanoate;hydrochloride | COC(=O)C(CC1=CC=CC=C1)N.Cl |
156 | images/156.png | host | Cx4 | null |
157 | images/157.png | molecule | L-Phe-Ala-methyl ester HCl|L-Phenylalanine methyl ester hydrochloride|methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride | COC(=O)C(CC1=CC=CC=C1)N.Cl |
158 | images/158.png | molecule | (2R)-2-phenylbutanoic acid|(R)-(-)-2-Phenylbutyric acid | CCC(C1=CC=CC=C1)C(=O)O |
159 | images/159.png | molecule | (2S)-2-phenylbutanoic acid|(S)-2-Phenylbutanoic acid | CCC(C1=CC=CC=C1)C(=O)O |
160 | images/160.png | molecule | Rhodamine 123|Rhodamine methylester chloride|methyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate;hydrochloride | COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N.Cl |
161 | images/161.png | molecule | 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate|Tetramethylrhodamine | CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)[O-] |
163 | images/163.png | molecule | (3R)-3-phenylbutanoic acid|(R)-3-Phenylbutyric acid|(r)-3-phenylbutyric acid | CC(CC(=O)O)C1=CC=CC=C1 |
164 | images/164.png | molecule | 1',2',4,7-tetrachloro-3',6'-dihydroxy-4',5',7',8'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one|Tetrachlorotetraiodofluorescein | C1=CC(=C2C(=C1Cl)C(=O)OC23C4=C(C(=C(C(=C4Cl)Cl)O)I)OC5=C3C(=C(C(=C5I)O)I)I)Cl |
165 | images/165.png | host | heptakis-O-(2-hydroxypropyl)-β Cyclodextrin | null |
166 | images/166.png | molecule | Erythrosin B|disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate | C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+] |
167 | images/167.png | molecule | 9-Hydroxyphenylfluoron | null |
168 | images/168.png | molecule | (3S)-3-phenylbutanoic acid|(S)-3-Phenylbutyric acid|(s)-3-phenylbutyric acid | CC(CC(=O)O)C1=CC=CC=C1 |
170 | images/170.png | molecule | Methylene Blue|[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride | CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-] |
171 | images/171.png | molecule | 8-N,8-N,3-trimethylphenazine-2,8-diamine;hydrochloride|Neutral red hydrochloride | CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl |
172 | images/172.png | molecule | 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;chloride|Safranine T | CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4.[Cl-] |
173 | images/173.png | molecule | (1R)-1-phenylethane-1,2-diol|(R)-(-)-1-Phenyl-1,2-ethanediol | C1=CC=C(C=C1)C(CO)O |
174 | images/174.png | molecule | (1S)-1-phenylethane-1,2-diol|(S)-(+)-1-Phenyl-1,2-ethanediol | C1=CC=C(C=C1)C(CO)O |
175 | images/175.png | molecule | (2R)-2-hydroxy-3-phenylpropanoic acid|D-(+)-3-Phenyllactic acid | C1=CC=C(C=C1)CC(C(=O)O)O |
176 | images/176.png | molecule | (2S)-2-hydroxy-3-phenylpropanoic acid|(S)-(-)-3-Phenyllactic acid|(S)-3-Phenyllactic acid | C1=CC=C(C=C1)CC(C(=O)O)O |
177 | images/177.png | molecule | (2R)-2-phenylpropanoic acid|(R)-2-Phenylpropanoic acid | CC(C1=CC=CC=C1)C(=O)O |
178 | images/178.png | molecule | (2S)-2-phenylpropanoic acid|(S)-(+)-2-Phenylpropionic acid | CC(C1=CC=CC=C1)C(=O)O |
179 | images/179.png | molecule | Brilliant cresyl blue | null |
180 | images/180.png | molecule | (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol|(1R2R,3S,5R)-(-)-Pinanediol | CC1(C2CC1C(C(C2)O)(C)O)C |
181 | images/181.png | molecule | (1S,2S,3R,5S)-(+)-Pinanediol|(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol | CC1(C2CC1C(C(C2)O)(C)O)C |
182 | images/182.png | molecule | Toluidine Blue | null |
183 | images/183.png | molecule | (2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride|(R)-(+)-Propranolol hydrochloride|(R)-Propranolol hydrochloride | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl |
184 | images/184.png | host | γ-CD | null |
185 | images/185.png | molecule | (2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride|(S)-(-)-Propranolol hydrochloride|(S)-Propranolol hydrochloride | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl |
186 | images/186.png | molecule | New Methylene blue | null |
187 | images/187.png | molecule | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol|Bisphenol A | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O |
188 | images/188.png | molecule | Auramine O | null |
189 | images/189.png | host | α-CD | null |
190 | images/190.png | molecule | (7-aminophenothiazin-3-ylidene)azanium;chloride|Thionin | C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-] |
191 | images/191.png | molecule | (7-aminophenothiazin-3-ylidene)-dimethylazanium;chloride|Azure A | C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-] |
193 | images/193.png | molecule | 7-Methoxycoumarin | null |
195 | images/195.png | molecule | 1-methyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridin-1-ium;iodide|MPCP|Methyl pyridinium paracyclophane iodide | C[N+]1=CC=C(C=C1)C2=C3CCC4=CC=C(CCC(=C2)C=C3)C=C4.[I-] |
196 | images/196.png | molecule | 1-Adamantanamine|Amantadine|adamantan-1-amine | C1C2CC3CC1CC(C2)(C3)N |
197 | images/197.png | molecule | 2-(benzyloxy)acetaldehyde|2-phenylmethoxyacetaldehyde | C1=CC=C(C=C1)COCC=O |
198 | images/198.png | molecule | 3-Bromo-1-propanol|3-bromopropan-1-ol | C(CO)CBr |
199 | images/199.png | molecule | 2-(phenylmethoxycarbonylamino)acetic acid|N-CBZ-glycine|N-Carboxybenzyl-Glycine | C1=CC=C(C=C1)COC(=O)NCC(=O)O |
200 | images/200.png | molecule | (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid|N-Carboxybenzyl-L-Serine|N-Cbz-L-Serine | C1=CC=C(C=C1)COC(=O)NC(CO)C(=O)O |
201 | images/201.png | molecule | Cyclohexanol|cyclohexanol | C1CCC(CC1)O |
202 | images/202.png | molecule | 2-cyclohexylacetic acid|Cyclohexaneacetic acid | C1CCC(CC1)CC(=O)O |
203 | images/203.png | molecule | 1-Methyl-3-phenylpropylamine|4-phenylbutan-2-amine | CC(CCC1=CC=CC=C1)N |
204 | images/204.png | molecule | 4-Phenylbutylamine | null |
205 | images/205.png | molecule | 3-Phenylbutanoic acid|3-phenylbutanoic acid | CC(CC(=O)O)C1=CC=CC=C1 |
206 | images/206.png | molecule | 3-Phenylpropanoic acid|3-phenylpropanoic acid|Hydrocinnamic acid | C1=CC=C(C=C1)CCC(=O)O |
207 | images/207.png | molecule | 3-Ethoxypropylamine|3-ethoxypropan-1-amine | CCOCCCN |
208 | images/208.png | molecule | 2-(2-(2-(naphthalen-2-yloxy)ethoxy)ethoxy)ethan-1-ol|2-Hydroxynaphthalene-triethylene-glycol | OCCOCCOCCOC1=CC2=CC=CC=C2C=C1 |
209 | images/209.png | molecule | Rocuronium|[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate | CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C |
210 | images/210.png | molecule | Tetramethylammonium|tetramethylazanium | C[N+](C)(C)C |
213 | images/213.png | molecule | 1-(naphthalen-2-yl)-45-(octaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87-tetratetracontayn-1-yl)pentatetracontaoxidane compound with dihydrogen (1:88)|2-Hydroxynaphthalene-polyethylene-glycol|2-Hydroxynaphthalene-polyethylene-gl... | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC2=CC=CC=C2C=C1 |
214 | images/214.png | molecule | 6-Methoxy-2-naphthol|6-methoxynaphthalen-2-ol | COC1=CC2=C(C=C1)C=C(C=C2)O |
215 | images/215.png | molecule | 1-Hydroxynaphthalene|naphthalen-1-ol | C1=CC=C2C(=C1)C=CC=C2O |
216 | images/216.png | molecule | 2,3-Dihydroxynaphthalene|naphthalene-2,3-diol | C1=CC=C2C=C(C(=CC2=C1)O)O |
217 | images/217.png | molecule | 3-Methoxy-2-naphthol | null |
218 | images/218.png | molecule | 1,5-Dihydroxynaphthalene|naphthalene-1,5-diol | C1=CC2=C(C=CC=C2O)C(=C1)O |
219 | images/219.png | molecule | 2-Chlorophenol|2-chlorophenol | C1=CC=C(C(=C1)O)Cl |
220 | images/220.png | molecule | 1,6-Dihydroxynaphthalene|naphthalene-1,6-diol | C1=CC2=C(C=CC(=C2)O)C(=C1)O |
221 | images/221.png | molecule | 3-Chlorophenol | null |
222 | images/222.png | molecule | 1,7-Dihydroxynaphthalene|naphthalene-1,7-diol | C1=CC2=C(C=C(C=C2)O)C(=C1)O |
223 | images/223.png | molecule | (R)-N,N-Dimethyl-1-ferrocenylethylamine|cyclopenta-1,3-diene;(1R)-1-cyclopenta-1,3-dien-1-yl-N,N-dimethylethanamine;iron(2+) | CC(C1=CC=C[CH-]1)N(C)C.[CH-]1C=CC=C1.[Fe+2] |
224 | images/224.png | molecule | 4-((4-(benzo[d]thiazol-2-yl)piperazin-1-yl)meth...|4-((4-(benzo[d]thiazol-2-yl)piperazin-1-yl)methyl)-7-methoxy-2H-chromen-2-one | COC1=CC=C2C(OC(C=C2CN3CCN(C4=NC(C=CC=C5)=C5S4)CC3)=O)=C1 |
225 | images/225.png | molecule | hethyl 5-(6-ethyl-4-Hydroxy-7-methoxy-2-oxo-2H-... | null |
226 | images/226.png | molecule | 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl... | null |
227 | images/227.png | molecule | 4-Hydroxy-7-methoxycoumarin | null |
229 | images/229.png | host | sCx6-C5 | null |
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