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 ⌀ |
|---|---|---|---|---|
1,319 | images/1319.png | molecule | di-methyl viologen gly4 scaffold | null |
1,320 | images/1320.png | molecule | di-methyl viologen gly6 scaffold | O=C(CC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NC(=O)CNC(=O)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C |
1,321 | images/1321.png | molecule | tri-methyl viologen scaffold | O=C(CC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C)CCC(=O)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C)NCC[n+]1ccc(cc1)c1cc[n+](cc1)C |
1,322 | images/1322.png | molecule | Mono-Trp Gly4 target | O=C(N[C@H](C(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)C |
1,323 | images/1323.png | molecule | Mono-Trp Gly6 target | O=C(N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)CNC(=O)C |
1,325 | images/1325.png | molecule | Di-Trp Gly4 target | O=C(NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)C |
1,326 | images/1326.png | molecule | Di-Trp Gly6 target | O=C(NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C |
1,327 | images/1327.png | molecule | Tri-Trp Gly4 target | O=C(CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CC(=O)O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)CC(=O)O)Cc1c[nH]c2c1cccc2 |
1,328 | images/1328.png | molecule | P-TPE | null |
1,329 | images/1329.png | molecule | TPS | null |
1,330 | images/1330.png | molecule | Trimethylamine N-oxide | [O-][N+](C)(C)C |
1,331 | images/1331.png | host | Cx4-(N2-Ph-COOH) | null |
1,334 | images/1334.png | molecule | N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane | C[N+]12CC[N+](CC1)(CC2)C |
1,335 | images/1335.png | host | sCx4-4C | null |
1,337 | images/1337.png | molecule | (2S)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid|AM Phe | C1=CC(=CC=C1CC(C(=O)O)N)CN |
1,338 | images/1338.png | molecule | AM Phe-Gly-Gly | NCc1ccc(cc1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N |
1,339 | images/1339.png | molecule | tBu Phe-Gly-Gly | N[C@H](C(=O)NCC(=O)NCC(=O)O)Cc1ccc(cc1)C(C)(C)C |
1,340 | images/1340.png | molecule | Gly-AM Phe-Gly | NCC(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)CN |
1,342 | images/1342.png | molecule | 2-amino-3-(4-tert-butylphenyl)propanoic acid|tBu Phe | CC(C)(C)C1=CC=C(C=C1)CC(C(=O)O)N |
1,343 | images/1343.png | host | 2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetr... | null |
1,345 | images/1345.png | molecule | Diamantane diammonium-6 | C[N+](C)(C)C12C[C@H]3[C@@H]4CC(C5)([N+](C)(C)C)C[C@H]3[C@H](C2)[C@@H]5[C@@H]4C1 |
1,348 | images/1348.png | molecule | Ferrocene|cyclopenta-1,3-diene;iron(2+) | [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2] |
1,349 | images/1349.png | host | TMR-CB7 | null |
1,350 | images/1350.png | molecule | D/L-Ornithine | O=C(O)C(N)CCCN |
1,351 | images/1351.png | molecule | D/L-Tyrosine | OC(=O)C(Cc1ccc(cc1)O)N |
1,353 | images/1353.png | molecule | Cyclic sulfenamide-2a | CC1=C(OCC(F)(F)F)C=C[N+]2=C1CSN3C2=NC4=CC=CC=C43 |
1,354 | images/1354.png | molecule | 2-aminofluorene|2AF | Nc1ccc2-c3c(Cc2c1)cccc3 |
1,355 | images/1355.png | molecule | 2AHF | null |
1,360 | images/1360.png | host | sCx4-TEG-NBD | null |
1,361 | images/1361.png | host | sCx4-TEG-N3 | null |
1,362 | images/1362.png | molecule | (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid|Lys-lys|lysyllysine | C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)N |
1,363 | images/1363.png | molecule | (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid|Arg-arg|Arginylarginine | C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N |
1,364 | images/1364.png | molecule | (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoic acid|L-Lys-Lys-Lys|Lysyllysyllysine | C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N |
1,365 | images/1365.png | molecule | (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid|Arginyl-arginyl-arginine|L-Arg-Arg-Arg | C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N |
1,366 | images/1366.png | molecule | 2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoic acid|Lys-arg|Lysylarginine | C(CCN)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N |
1,367 | images/1367.png | molecule | (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid|Arg-Lys|arginyllysine | C(CCN)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N |
1,368 | images/1368.png | molecule | N-methyl pyridinium | C[n+]1ccccc1 |
1,369 | images/1369.png | molecule | 5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthr... | null |
1,370 | images/1370.png | host | (2-(((anthracen-9-ylmethyl)(methyl)amino)methyl... | null |
1,371 | images/1371.png | host | (2-((((10-formylanthracen-9-yl)methyl)(methyl)a... | null |
1,372 | images/1372.png | molecule | H-Leu-Arg-Arg-Trp-pSer-Leu-Gly-OH | null |
1,373 | images/1373.png | host | sCx4-5C | null |
1,374 | images/1374.png | host | o-(Me)2-2.2.1 | null |
1,377 | images/1377.png | host | o-(Me)2-2.1.1 | null |
1,379 | images/1379.png | host | o-(Me)2-1.1.1 | null |
1,380 | images/1380.png | host | o-(Me)2-2.2.2 | null |
1,381 | images/1381.png | host | all-cis Hexafluorocyclohexane | null |
1,382 | images/1382.png | host | 1-methoxy-2,3,4,5,6-pentafluorocyclohexane | null |
1,384 | images/1384.png | molecule | (2S)-2-aminopropanoic acid|L-Alanine | CC(C(=O)O)N |
1,385 | images/1385.png | molecule | (2S)-2-amino-3-methylbutanoic acid|L-Val|L-Valine | CC(C)C(C(=O)O)N |
1,386 | images/1386.png | molecule | (2S)-2-amino-4-methylpentanoic acid|L-Leu|L-Leucine | CC(C)CC(C(=O)O)N |
1,387 | images/1387.png | molecule | L-Threonine | null |
1,388 | images/1388.png | molecule | 2-[(2-aminoacetyl)amino]acetic acid|Gly-Gly|Glycylglycine | C(C(=O)NCC(=O)O)N |
1,389 | images/1389.png | molecule | (2S)-2-[(2-aminoacetyl)amino]propanoic acid|Gly-L-Ala|Glycyl-l-alanine | CC(C(=O)O)NC(=O)CN |
1,390 | images/1390.png | molecule | Gly-L-Leu | null |
1,392 | images/1392.png | molecule | L-Leu-L-Ala | null |
1,393 | images/1393.png | molecule | 2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetic acid|Leu-Gly-Gly|Leucyl-glycyl-glycine | CC(C)CC(C(=O)NCC(=O)NCC(=O)O)N |
1,394 | images/1394.png | molecule | (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoic acid|Gly-L-Val|Glycyl-l-valine | CC(C)C(C(=O)O)NC(=O)CN |
1,395 | images/1395.png | molecule | 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetic acid|Gly-Gly-Gly|Triglycine | C(C(=O)NCC(=O)NCC(=O)O)N |
1,396 | images/1396.png | host | sCx6-sodium salt | null |
1,397 | images/1397.png | molecule | H-Leu-Arg-Arg-Trp-Ser-Leu-Gly-OH | null |
1,398 | images/1398.png | molecule | H-Trp-Lys-Arg-Thr-Leu-Arg-Arg-Leu-OH | NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)[C@H](O)C)CCCNC(=N)N)NC(=O)C(Cc1c[nH]c2c1cccc2)N |
1,399 | images/1399.png | molecule | H-Trp-Lys-Arg-pThr-Leu-Arg-Arg-Leu-OH | null |
1,400 | images/1400.png | molecule | L-Leu-Gly|L-Leucylglycine | CC(C[C@@H](C(=O)NCC(=O)O)N)C |
1,402 | images/1402.png | molecule | Cinchonine | [H][C@@]1(C=C)[C@@H]2C[C@@]([C@@H](O)C3=CC=NC4=CC=CC=C43)([H])[N@](C1)CC2 |
1,403 | images/1403.png | molecule | Quinine | [H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=C(OC)C=C43)([H])[N@](C1)CC2 |
1,404 | images/1404.png | molecule | Cinchonidine | [H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=CC=C43)([H])[N@](C1)CC2 |
1,405 | images/1405.png | molecule | Quinidine | [H][C@@]1(C=C)[C@@H]2C[C@@]([C@@H](O)C3=CC=NC4=CC=C(OC)C=C43)([H])[N@](C1)CC2 |
1,406 | images/1406.png | molecule | 2-nitrobenzylmethylethercholine | null |
1,410 | images/1410.png | molecule | Ethyl acetate|ethyl acetate | CCOC(=O)C |
1,411 | images/1411.png | molecule | Ascorbic Acid | null |
1,413 | images/1413.png | molecule | norfloxacin | null |
1,414 | images/1414.png | molecule | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid|Ferulic acid|trans-Ferulic acid | COC1=C(C=CC(=C1)C=CC(=O)O)O |
1,415 | images/1415.png | molecule | 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid|Norfloxacin | CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O |
1,416 | images/1416.png | molecule | 1,1'-(oxybis(ethane-2,1-diyl))bispyridinium bro...|1,1'-(oxybis(ethane-2,1-diyl))bispyridinium bromide | O(CC[n+]1ccccc1)CC[n+]1ccccc1.[Br-].[Br-] |
1,417 | images/1417.png | molecule | Lidocaine hydrochloride | null |
1,418 | images/1418.png | molecule | 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide|Lidocaine | CCN(CC)CC(=O)NC1=C(C=CC=C1C)C |
1,419 | images/1419.png | molecule | 4-amino-N-[2-(diethylamino)ethyl]benzamide;hydrochloride|Procainamide hydrochloride|procainamide hydrochloride | CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.Cl |
1,420 | images/1420.png | molecule | Phenyltrimethylammonium Chloride|trimethyl(phenyl)azanium;chloride | C[N+](C)(C)C1=CC=CC=C1.[Cl-] |
1,422 | images/1422.png | molecule | MVI2|methyl viologen diiodide | C[n+]1ccc(cc1)c1cc[n+](cc1)C.[I-].[I-] |
1,423 | images/1423.png | host | sCx4 sodium salt | null |
1,424 | images/1424.png | molecule | 4,4'-Dipyridine | null |
1,425 | images/1425.png | molecule | 2,2'-Bipyridine|2,2'-bipyridine|2-pyridin-2-ylpyridine | C1=CC=NC(=C1)C2=CC=CC=N2 |
1,426 | images/1426.png | molecule | propylamine (protonated form)|propylammonium | CCC[NH3+] |
1,427 | images/1427.png | molecule | butylammonium | null |
1,428 | images/1428.png | molecule | 1,4-diaminobutane (protonated form)|1,4-diammoniumbutane | [NH3+]CCCC[NH3+] |
1,430 | images/1430.png | molecule | 1,5-PENTANEDIOL | null |
1,431 | images/1431.png | molecule | 1,4-Butandiol|1,4-butanediol|butane-1,4-diol | C(CCO)CO |
1,432 | images/1432.png | molecule | 2-methylpyridine | null |
1,433 | images/1433.png | molecule | 4-methylpyridine | CC1=CC=NC=C1 |
1,434 | images/1434.png | molecule | 2,6-Dimethylpyridine|2,6-dimethylpyridine | CC1=NC(=CC=C1)C |
1,435 | images/1435.png | molecule | 2-(trimethylazaniumyl)acetate|Betaine|Trimethylglycine | C[N+](C)(C)CC(=O)[O-] |
1,436 | images/1436.png | molecule | 2-Aminopyridine|pyridin-2-amine | C1=CC=NC(=C1)N |
1,437 | images/1437.png | molecule | 4-Aminopyridine | null |
1,438 | images/1438.png | molecule | 2-Chloropyridine|2-chloropyridine | C1=CC=NC(=C1)Cl |
1,440 | images/1440.png | molecule | 2,6-Dichloropyridine | null |
1,441 | images/1441.png | molecule | 2,6-Pyridinedicarboxylic acid|2,6-pyridinedicarboxylic acid|pyridine-2,6-dicarboxylic acid | C1=CC(=NC(=C1)C(=O)O)C(=O)O |
1,442 | images/1442.png | molecule | 4-Pyridinecarboxaldehyde|4-pyridinecarboxaldehyde|pyridine-4-carbaldehyde | C1=CN=CC=C1C=O |
1,444 | images/1444.png | molecule | c =
0.0 — 10.4 µM|clodronate | ClC(P(=O)([O-])[O-])(P(=O)([O-])[O-])Cl |
1,446 | images/1446.png | host | P6A-(CH2COOH) | null |
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