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 ⌀ |
|---|---|---|---|---|
1,198 | images/1198.png | molecule | 1-adamantylmethanol|Tricyclo[3.3.1.1 3,7]decane-1-methanol | OCC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 |
1,199 | images/1199.png | molecule | 1-adamantylethanol | null |
1,200 | images/1200.png | molecule | Tricyclo[3.3.1.1 3,7]decan-1-amine|adamantyl-1-amine | NC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 |
1,201 | images/1201.png | molecule | 3-noradamantanecarboxylic acid|hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid | OC(=O)[C@]12C[C@H]3C[C@@H]2C[C@@H](C1)C3 |
1,202 | images/1202.png | molecule | (+)-camphor|(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | O=C1C[C@@H]2C([C@]1(C)CC2)(C)C |
1,203 | images/1203.png | molecule | (1R,4S)-bicyclo[2.2.1]heptan-2-one|(1R,4S)-norcamphor | O=C1C[C@@H]2C[C@H]1CC2 |
1,208 | images/1208.png | host | tpMe-PE-MB | null |
1,211 | images/1211.png | host | TEM-PE-MB | null |
1,212 | images/1212.png | molecule | Cyclooctane|cyclooctane | C1CCCCCCC1 |
1,213 | images/1213.png | molecule | Methylcyclohexane|methylcyclohexane | CC1CCCCC1 |
1,214 | images/1214.png | molecule | CHLOROCYCLOHEXANE|Chlorocyclohexane|chlorocyclohexane | C1CCC(CC1)Cl |
1,215 | images/1215.png | molecule | Bromocyclobutane | null |
1,216 | images/1216.png | molecule | 1-Iodopentane|1-iodopentane | CCCCCI |
1,217 | images/1217.png | host | P1 | null |
1,221 | images/1221.png | molecule | PFOS | null |
1,222 | images/1222.png | molecule | perfluorooctanoic acid | null |
1,224 | images/1224.png | molecule | PLP|Pyridoxal-5’-phosphate | O=Cc1c(COP(=O)([O-])[O-])cnc(c1O)C |
1,225 | images/1225.png | molecule | PL | null |
1,226 | images/1226.png | molecule | 4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propan... | CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(... |
1,227 | images/1227.png | molecule | 2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetic acid|Phe-Gly-Gly | C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)N |
1,228 | images/1228.png | molecule | 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid|Glycyl-phenylalanyl-glycine|H-gly-phe-gly-oh | C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)CN |
1,229 | images/1229.png | molecule | 2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid|Gly-tyr-gly | C1=CC(=CC=C1CC(C(=O)NCC(=O)O)NC(=O)CN)O |
1,231 | images/1231.png | molecule | 1-Methyl-4-(pyridin-4-yl)pyridinium|1-methyl-4-pyridin-4-ylpyridin-1-ium|Monoquat | C[N+]1=CC=C(C=C1)C2=CC=NC=C2 |
1,233 | images/1233.png | molecule | Sodium fluoborate|Sodium tetrafluoroborate|sodium;tetrafluoroborate | [B-](F)(F)(F)F.[Na+] |
1,235 | images/1235.png | molecule | 1-methyl-1'-(3-aminiopropyl)-4,4'-bipyridinium|3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylazanium | C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCC[NH3+] |
1,236 | images/1236.png | molecule | 1,1'-bis(3-aminopropyl)-4,4'-bipyridinium|3-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propan-1-amine | C1=C[N+](=CC=C1C2=CC=[N+](C=C2)CCCN)CCCN |
1,237 | images/1237.png | molecule | 1-(3-aminopropyl)-4-4'-bipyridinium | [NH3+]CCC[n+]1ccc(cc1)c1ccncc1 |
1,238 | images/1238.png | molecule | Lys-Ala-Trp-Ala-Ala | null |
1,239 | images/1239.png | molecule | Ala-Lys-Trp-Ala-Ala | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](N)C |
1,241 | images/1241.png | host | o-(H)2-2.2.2 | null |
1,242 | images/1242.png | molecule | Cesium tetrakis[3,5-bis(trifluoromethyl)phenyl]... | null |
1,243 | images/1243.png | molecule | Potassium tetrakis[3,5-bis(trifluoromethyl)phen... | null |
1,244 | images/1244.png | molecule | LiTPFPB | null |
1,245 | images/1245.png | molecule | Lithium tetrafluoroborate | null |
1,246 | images/1246.png | molecule | Thr-Gly-Ala-Phe-Met-NH2 | CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C([C@H](O)C)N)C)Cc1ccccc1 |
1,247 | images/1247.png | molecule | Thr-Gly-D-Ala-Phe-Met-NH2|c =
0.0 — 55.0 µM | CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)C([C@H](O)C)N)C)Cc1ccccc1 |
1,248 | images/1248.png | molecule | (2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydro...|(2S)-2-((2S)-2-((2S)-2-(2-((3R)-2-amino-3-hydroxybutanamido)acetamido)propanamido)-3-phenylpropanamido)-4-methylpentanamide | CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C([C@H](O)C)N)C)Cc1ccccc1)C |
1,250 | images/1250.png | molecule | Thr-Gly-Ser-Phe-Met-NH2|c =
0.0 — 55.0 µM | CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C([C@H](O)C)N)CO)Cc1ccccc1 |
1,251 | images/1251.png | molecule | Thr-Gly-Gly-Phe-Met-NH2 | CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C([C@H](O)C)N |
1,252 | images/1252.png | molecule | ((3R)-2-amino-3-hydroxybutanoyl)glycyl-L-alanyl-L-phenylalanyl-L-leucine|((3R)-2-amino-3-hydroxybutanoyl)glycyl-L-alanyl... | CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C([C@H](O)C)N)C)Cc1ccccc1)C |
1,253 | images/1253.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide|2-(2-amino-3-phenylpropanamido)-4-(methylthio)b...|2-(2-amino-3-phenylpropanamido)-4-(methylthio)butanamide | CSCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)N |
1,254 | images/1254.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide|L-Phe-L-leucine-amide|L-Phenylalanyl-L-leucine-amide | CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)N |
1,255 | images/1255.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoic acid|H-phe-leu-oh | CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N |
1,256 | images/1256.png | molecule | (2S)-2-[[(2S)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid|Phosphoramidon | CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O |
1,257 | images/1257.png | host | sCx4-NHSO2(4-Br)Ph | null |
1,259 | images/1259.png | molecule | ARTKQTARK(me3)STGY|H-ARTKQTARK(me3)STGY-NH2 | NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)O)C(O)C)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)C(O)C)CCC(=O)N)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(N)C)CCCNC(=N)N |
1,261 | images/1261.png | host | sCx4-NHCO(4-Br)Ph | null |
1,262 | images/1262.png | molecule | N-ethylacetamide | CCNC(=O)C |
1,263 | images/1263.png | molecule | Nitromethane | null |
1,264 | images/1264.png | molecule | 1,2-dichloroethane | C(CCl)Cl |
1,265 | images/1265.png | molecule | 2,2-Dimethoxypropane|2,2-dimethoxypropane | CC(C)(OC)OC |
1,266 | images/1266.png | molecule | Cyclohexanone|cyclohexanone | C1CCC(=O)CC1 |
1,267 | images/1267.png | molecule | Thiane|thiane | C1CCSCC1 |
1,268 | images/1268.png | molecule | 1,3-Dioxolane|1,3-dioxolane | C1COCO1 |
1,269 | images/1269.png | molecule | 4-methyl-1,3-dioxolan-2-one|Propylene carbonate | CC1COC(=O)O1 |
1,270 | images/1270.png | molecule | 1,3,5-Trioxane|1,3,5-trioxane | C1OCOCO1 |
1,271 | images/1271.png | host | sCx4-NH(CO)Np | null |
1,272 | images/1272.png | host | sCx4-NH(CO)Bz | null |
1,273 | images/1273.png | host | sCx4-2,4-diNHSO2(4-CO2)Ph | null |
1,274 | images/1274.png | molecule | ARTK(me3)QTARKSTGY|H-ARTK(me3)QTARKSTGY-NH2 | NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)O)C(O)C)CO)NC(=O)C(NC(C(=O)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(N)C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N |
1,275 | images/1275.png | molecule | 1,2,4-Triazole | null |
1,277 | images/1277.png | molecule | Dimethoxymethane|dimethoxymethane | COCOC |
1,278 | images/1278.png | host | Cx4R-(CN)4 | null |
1,279 | images/1279.png | host | 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzo... | null |
1,280 | images/1280.png | host | 5-[4-(2-dihydroxyboryl-benzylamino)-butyroylami... | null |
1,281 | images/1281.png | host | 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-bu... | null |
1,282 | images/1282.png | molecule | 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid|Alizarin complexone | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O |
1,283 | images/1283.png | molecule | 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol|D,L-Noradrenaline | C1=CC(=C(C=C1C(CN)O)O)O |
1,284 | images/1284.png | molecule | 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol|D/L-Adrenaline | CNCC(C1=CC(=C(C=C1)O)O)O |
1,285 | images/1285.png | host | pCx4-OPr | null |
1,286 | images/1286.png | host | MeO-pCx4-OPr | null |
1,287 | images/1287.png | molecule | (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride|Ephedrine hydrochloride | CC(C(C1=CC=CC=C1)O)NC.Cl |
1,288 | images/1288.png | molecule | (-)-Norephedrine hydrochloride|(1R,2R)-(-)-Norpseudoephedrine hydrochloride|(1R,2S)-2-amino-1-phenylpropan-1-ol;hydrochloride | CC(C(C1=CC=CC=C1)O)N.Cl |
1,289 | images/1289.png | molecule | Benzylamine hydrochloride|phenylmethanamine;hydrochloride | C1=CC=C(C=C1)CN.Cl |
1,290 | images/1290.png | molecule | 1,2-phenylenediamine dihydrochloride|benzene-1,2-diamine;dihydrochloride | C1=CC=C(C(=C1)N)N.Cl.Cl |
1,292 | images/1292.png | molecule | 2-aminoacetic acid|Glycine|glycine | C(C(=O)O)N |
1,293 | images/1293.png | molecule | D/L-Ala|D/L-Alanine | CC(C(=O)O)N |
1,294 | images/1294.png | molecule | D/L-Leu|D/L-Leucine | CCCC(C(=O)O)N |
1,295 | images/1295.png | molecule | D/L-Pro|D/L-Proline | OC(=O)C1CCCN1 |
1,296 | images/1296.png | molecule | D/L-Trp|D/L-Tryptophan | OC(=O)C(Cc1c[nH]c2c1cccc2)N |
1,297 | images/1297.png | molecule | D/L-Phe|D/L-phenylalanine | NC(C(=O)O)Cc1ccccc1 |
1,298 | images/1298.png | molecule | D/L-Arg|D/L-Arginine | OC(=O)C(CCCNC(=[NH2+])N)N |
1,299 | images/1299.png | molecule | D/L-His|D/L-histidine | NC(C(=O)O)Cc1c[nH]cn1 |
1,300 | images/1300.png | molecule | D/L-Asp|D/L-Aspartic acid | [O-]C(=O)CC(C(=O)O)N |
1,301 | images/1301.png | molecule | D/L-Ser|D/L-Serine | OCC(C(=O)O)N |
1,302 | images/1302.png | host | sCx4-mono(CH2CO2H) | null |
1,303 | images/1303.png | host | sCx4-mono(CH2CONH2) | null |
1,304 | images/1304.png | host | sCx4-mono(C2H4NH2) | null |
1,305 | images/1305.png | host | sCx6-mono(CH2CO2H) | null |
1,306 | images/1306.png | host | sCx6-mono(CH2CONH2) | null |
1,307 | images/1307.png | host | sCx6-mono(C2H4NH2) | null |
1,308 | images/1308.png | host | sCx8-mono(CH2CO2H) | null |
1,310 | images/1310.png | molecule | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid|H-Phe-Met-OH | CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N |
1,311 | images/1311.png | molecule | (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid|Tyr-met|tyrosylmethionine | CSCCC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N |
1,313 | images/1313.png | molecule | 2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid|Trp-met-gly | CSCCC(C(=O)NCC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N |
1,314 | images/1314.png | molecule | ((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl)-L-methionine|((S)-2-amino-3-(4-(aminomethyl)phenyl)propanoyl... | NCc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)CCSC)N |
1,315 | images/1315.png | host | sCx8-mono(CH2CN) | null |
1,316 | images/1316.png | host | sCx8-mono(C2H4NH2) | null |
1,317 | images/1317.png | molecule | Mono-methyl viologen Gly4 scaffold | O=C(CC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)CNC(=O)CNC(=O)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C |
1,318 | images/1318.png | molecule | Mono-methyl viologen Gly6 scaffold | O=C(CC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C |
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