Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(F)c(CS(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChiKey
CBBUGDYXGFLQCM-UHFFFAOYSA-N
Route Content Hash
a177b4f9a020a5bb4446a217401d21d40a50cc8ccf43f1d489e1a3682e3ece5e
Route Signature
324b26146b7e7d3ddbb4a44ea7a020c9c2f8c6c58d0af27759cef260166351ca
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07xi01h95idd343djoiv",
"signature": "324b26146b7e7d3ddbb4a44ea7a020c9c2f8c6c58d0af27759cef260166351ca",
"contentHash": "a177b4f9a020a5bb4446a217401d21d40a50cc8ccf43f1d489e1a3682e3ece5e",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xi01h85idd99ha6sgx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00205",
"moleculeId": "qj53tu0sj9y0cetsocmc1dnn",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qj53tu0sj9y0cetsocmc1dnn",
"inchikey": "CBBUGDYXGFLQCM-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(CS(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "qj53tu0sj9y0cetsocmc1dnn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150111885A1;0539;1681423\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:32][c:30]([F:31])[c:24]([CH2:25][S:26]([CH3:27])(=[O:28])=[O:29])[cH:23]1.CC1(C)OB([c:5]2[cH:6][n:7]([CH3:8])[c:9](=[O:10])[c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][n:17]([CH3:18])[n:19][cH:20]4)[cH:21][c:22]23)OC1(C)C>C1COCCO1.Cl[Pd]Cl.O=P(O)(O)O.[Fe+2].[K+].[K+].[K+]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][n:7]([CH3:8])[c:9](=[O:10])[c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][n:17]([CH3:18])[n:19][cH:20]4)[cH:21][c:22]23)[cH:23][c:24]([CH2:25][S:26]([CH3:27])(=[O:28])=[O:29])[c:30]([F:31])[cH:32]1\"}",
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},
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"metadata": "{\"ID\":\"US20150111885A1;0537;1681422\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]([CH2:8][S:9][CH3:10])[c:13]([F:14])[cH:15]1.OS(O[OH:12])=[O:11]>CO.O.[K+]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]([CH2:8][S:9]([CH3:10])(=[O:11])=[O:12])[c:13]([F:14])[cH:15]1\"}",
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},
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"metadata": "{\"ID\":\"US20150111885A1;0535;1681421\",\"rsmi\":\"Br[CH2:8][c:7]1[cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:13][c:11]1[F:12].[SH:9][CH3:10]>CCOC(C)=O.CN(C)C=O.O>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]([CH2:8][S:9][CH3:10])[c:11]([F:12])[cH:13]1\"}",
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"metadata": "{\"ID\":\"US20150111885A1;0533;1681420\",\"rsmi\":\"BrP(Br)[Br:9].O[CH2:8][c:7]1[cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:12][c:10]1[F:11]>ClCCl.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]([CH2:8][Br:9])[c:10]([F:11])[cH:12]1\"}",
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{
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"smiles": "COc1cc(F)c(CO)cc1Br"
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{
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"molecule": {
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"smiles": "CS"
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{
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{
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"metadata": "{\"ID\":\"US20150111885A1;0450;1681388\",\"rsmi\":\"Br[c:14]1[cH:13][n:11]([CH3:12])[c:9](=[O:10])[c:8]2[cH:7][cH:6][c:5](-[c:4]3[cH:3][n:2]([CH3:1])[n:27][cH:26]3)[cH:25][c:24]21.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[c:9](=[O:10])[n:11]([CH3:12])[cH:13][c:14]([B:15]4[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]4)[c:24]3[cH:25]2)[cH:26][n:27]1\"}",
"molecule": {
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{
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}