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 ⌀ |
|---|---|---|---|---|
1,068 | images/1068.png | molecule | Sodium cyanoborohydride|sodium;cyanoboron(1-) | [B-]C#N.[Na+] |
1,069 | images/1069.png | molecule | Sodium dichloroacetate|sodium;2,2-dichloroacetate | C(C(=O)[O-])(Cl)Cl.[Na+] |
1,070 | images/1070.png | molecule | Sodium dicyanamide|sodium;dicyanoazanide | C(#N)[N-]C#N.[Na+] |
1,071 | images/1071.png | molecule | 1H-imidazole|Imidazole | C1=CN=CN1 |
1,073 | images/1073.png | molecule | 2,3-Dimethylpyrazine|2,3-dimethylpyrazine | CC1=NC=CN=C1C |
1,074 | images/1074.png | molecule | Pyrazine | n1ccncc1 |
1,076 | images/1076.png | host | exo-OA | null |
1,077 | images/1077.png | host | Phenethyl Metabasket | null |
1,078 | images/1078.png | molecule | Adamantane|adamantane | C1C2CC3CC1CC(C2)C3 |
1,079 | images/1079.png | molecule | Adamantane-1-carbonitrile|adamantane-1-carbonitrile | C1C2CC3CC1CC(C2)(C3)C#N |
1,080 | images/1080.png | molecule | 1-Fluoroadamantane|1-fluoroadamantane | C1C2CC3CC1CC(C2)(C3)F |
1,081 | images/1081.png | molecule | 1-Chloroadamantane|1-chloroadamantane | C1C2CC3CC1CC(C2)(C3)Cl |
1,082 | images/1082.png | molecule | 1-Bromoadamantane|1-bromoadamantane | C1C2CC3CC1CC(C2)(C3)Br |
1,083 | images/1083.png | molecule | 2-Bromoadamantane|2-bromoadamantane | C1C2CC3CC1CC(C2)C3Br |
1,084 | images/1084.png | molecule | 1-Iodoadamantane|1-iodoadamantane | C1C2CC3CC1CC(C2)(C3)I |
1,085 | images/1085.png | molecule | (1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one|(1R-endo)-(+)-3-Bromocamphor|3-Bromo-d-camphor | CC1(C2CCC1(C(=O)C2Br)C)C |
1,086 | images/1086.png | molecule | Bromocycloheptane|bromocycloheptane | C1CCCC(CC1)Br |
1,087 | images/1087.png | molecule | Bromocyclohexane|bromocyclohexane | C1CCC(CC1)Br |
1,088 | images/1088.png | molecule | Iodocyclohexane|iodocyclohexane | C1CCC(CC1)I |
1,089 | images/1089.png | molecule | Bromocyclopentane|bromocyclopentane | C1CCC(C1)Br |
1,090 | images/1090.png | molecule | Iodocyclopentane|iodocyclopentane | C1CCC(C1)I |
1,091 | images/1091.png | molecule | 3-Bromopentane|3-bromopentane | CCC(CC)Br |
1,092 | images/1092.png | molecule | Iodobenzene|iodobenzene | C1=CC=C(C=C1)I |
1,093 | images/1093.png | molecule | Bromobenzene|bromobenzene | C1=CC=C(C=C1)Br |
1,095 | images/1095.png | host | sCx4-Br | null |
1,096 | images/1096.png | host | sCx4-NO2 | null |
1,097 | images/1097.png | host | sCx4-NH2 | null |
1,098 | images/1098.png | host | sCx4-NHTs | null |
1,099 | images/1099.png | host | sCx4-NHSO2(4-CO2H)Ph | null |
1,101 | images/1101.png | host | sCx4-PhCN | null |
1,102 | images/1102.png | host | sCx4-PhCONH2 | null |
1,103 | images/1103.png | host | sCx4-PhCO2H | null |
1,104 | images/1104.png | host | sCx4-PhCH2NH2 | null |
1,105 | images/1105.png | molecule | Sodium triflate | null |
1,107 | images/1107.png | molecule | 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene|Epiberberine | COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC |
1,108 | images/1108.png | molecule | 1,4-diazabicyclo[2.2.2]octane | C1CN2CCN1CC2 |
1,109 | images/1109.png | molecule | 1,2-Dinitrobenzene | null |
1,111 | images/1111.png | molecule | Methylammonium chloride | C[NH3+].[Cl-] |
1,113 | images/1113.png | molecule | Benzyltrimethylammonium chloride | C[N+](Cc1ccccc1)(C)C.[Cl-] |
1,114 | images/1114.png | molecule | 2-cyclopentylacetic acid|Cyclopentylacetic acid | C1CCC(C1)CC(=O)O |
1,115 | images/1115.png | molecule | trans-2-Hexenoic acid | null |
1,116 | images/1116.png | molecule | 5-Hexenoic acid | null |
1,117 | images/1117.png | molecule | 2-Methyl-4-pentenoic acid|2-methyl-4-pentenoic acid|2-methylpent-4-enoic acid | CC(CC=C)C(=O)O |
1,118 | images/1118.png | molecule | 4-Methylpentanoic acid | null |
1,119 | images/1119.png | molecule | 2,2-dimethyl-4-pentenoic acid | null |
1,120 | images/1120.png | host | syn-Thiourea Naphthotube | null |
1,121 | images/1121.png | host | anti-Thiourea Naphthotube | null |
1,122 | images/1122.png | molecule | 1,3-dioxane | C1CCOCO1 |
1,123 | images/1123.png | molecule | Pyridine|pyridine | C1=CC=NC=C1 |
1,124 | images/1124.png | molecule | Pyrimidine|pyrimidine | C1=CN=CN=C1 |
1,125 | images/1125.png | molecule | 1-azabicyclo[2.2.2]octane|Quinuclidine | C1CN2CCC1CC2 |
1,126 | images/1126.png | molecule | 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin|TMPyP4 | C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3 |
1,127 | images/1127.png | molecule | 4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-...|4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-1-methylpyridin-1-ium|N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline | C[N+]1=CC=C(C=C1)C=CC=CC2=CC=C(C=C2)N(C)C |
1,131 | images/1131.png | molecule | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid|methionylphenylalanylalanine | CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCSC)N |
1,132 | images/1132.png | molecule | methionyltyrosylalanine | null |
1,133 | images/1133.png | molecule | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid|methionylleucylalanine | CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)N |
1,134 | images/1134.png | molecule | methionyllysylalanine | null |
1,135 | images/1135.png | molecule | alanylmethionyltyrosine | null |
1,137 | images/1137.png | host | Boronic acid-containing coumarin aldehyde | null |
1,138 | images/1138.png | host | sCx4-12C | null |
1,140 | images/1140.png | host | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phe... | null |
1,141 | images/1141.png | host | 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phe... | null |
1,142 | images/1142.png | molecule | tyrosylmethionylalanine | null |
1,143 | images/1143.png | molecule | (2S)-2-aminopentanedioic acid|L-glutamic acid | C(CC(=O)O)C(C(=O)O)N |
1,146 | images/1146.png | molecule | Oxetane|oxetane | C1COC1 |
1,147 | images/1147.png | molecule | Tetrahydropyran|oxane | C1CCOCC1 |
1,148 | images/1148.png | molecule | Oxepane|oxepane | C1CCCOCC1 |
1,154 | images/1154.png | molecule | Oxazine 1|[7-(diethylamino)phenoxazin-3-ylidene]-diethylazanium | CCN(CC)C1=CC2=C(C=C1)N=C3C=CC(=[N+](CC)CC)C=C3O2 |
1,155 | images/1155.png | molecule | Coumarin 6 | null |
1,156 | images/1156.png | molecule | 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one|Coumarin 7 | CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3 |
1,159 | images/1159.png | molecule | Insuline human | null |
1,160 | images/1160.png | molecule | 2-phenylethanamine;hydrochloride|2-phenylethylamine hydrochloride | C1=CC=C(C=C1)CCN.Cl |
1,161 | images/1161.png | molecule | 4-(2-aminoethyl)phenol;hydrochloride|Tyramine hydrochloride | C1=CC(=CC=C1CCN)O.Cl |
1,162 | images/1162.png | molecule | 4-(2-aminoethyl)benzene-1,2-diol;hydrochloride|Dopamine hydrochloride | C1=CC(=C(C=C1CCN)O)O.Cl |
1,163 | images/1163.png | molecule | 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride|Adrenaline hydrochloride|Epinephrine hydrochloride | CNCC(C1=CC(=C(C=C1)O)O)O.Cl |
1,164 | images/1164.png | molecule | 2-aminoethanol hydrochloride|2-aminoethanol;hydrochloride | C(CO)N.Cl |
1,165 | images/1165.png | molecule | 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydrochloride|Noradrenaline hydrochloride | C1=CC(=C(C=C1C(CN)O)O)O.Cl |
1,167 | images/1167.png | molecule | D,L-tyrosine methyl ester hydrochloride | null |
1,168 | images/1168.png | molecule | 4-aminobutanoic acid|4-aminobutyric acid|gamma-amino butyric acid | C(CC(=O)O)CN |
1,169 | images/1169.png | host | o-(H)2-1.1.1 | null |
1,170 | images/1170.png | molecule | NaBArF|Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate|sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide | [B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.[Na+] |
1,171 | images/1171.png | host | c = 5000.0 µM | null |
1,173 | images/1173.png | molecule | LiBArF|Lithium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate | FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[Li+] |
1,175 | images/1175.png | host | sCx4-PhMe | null |
1,176 | images/1176.png | host | sCx4-PhOMe | null |
1,177 | images/1177.png | host | sCx4-Ph-2,3-diOMe | null |
1,178 | images/1178.png | molecule | AARKSAPY|Ac-AARKSAPY-NH2 | NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)CCCNC(=N)N |
1,179 | images/1179.png | molecule | AARKme3SAPY|Ac-AARKme3SAPY-NH2 | OCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)CCCNC(=N)N)CCCC[N+](C)(C)C |
1,181 | images/1181.png | molecule | Coumarin 30 neutral|Coumarin-30-neutral | CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC |
1,182 | images/1182.png | molecule | 4-Bromobenzoic acid | null |
1,183 | images/1183.png | molecule | Cycloheptanecarboxylic acid|cycloheptanecarboxylic acid | C1CCCC(CC1)C(=O)O |
1,188 | images/1188.png | molecule | Leu-met-ala | null |
1,189 | images/1189.png | molecule | Lys-met-ala | null |
1,190 | images/1190.png | molecule | Met-Tyr-Gly-Gly-Tyr | null |
1,191 | images/1191.png | molecule | L-methionyl-L-leucylglycylglycyl-L-tyrosine | null |
1,192 | images/1192.png | molecule | Leu-Met-Gly-Gly-Tyr | null |
1,193 | images/1193.png | molecule | L-methionyl-L-lysylglycylglycyl-L-tyrosine | NCCCC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CCSC)N |
1,194 | images/1194.png | molecule | L-methionyl-L-lysyl-L-alanylglycyl-L-tyrosine | null |
1,195 | images/1195.png | molecule | Met-Lys-Val-Gly-Tyr | NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CCSC)N |
1,196 | images/1196.png | molecule | Met-Arg-Gly-Gly-Tyr | CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)N |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.