Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(NS(C)(=O)=O)cc1
InChiKey
PDMGUBUJOFHXHF-HUUCEWRRSA-N
Route Content Hash
405f4045b4260f812576c7bfd762dc7ce0de3bdcde3f7fe98af004de92c57949
Route Signature
5ec7b9e984108bc18ae5862b6bd6c9f405e1d28d8d3b361d2659e046c6f6d042
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0alr02n87qddm2h5st7q",
"signature": "5ec7b9e984108bc18ae5862b6bd6c9f405e1d28d8d3b361d2659e046c6f6d042",
"contentHash": "405f4045b4260f812576c7bfd762dc7ce0de3bdcde3f7fe98af004de92c57949",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alr02n77qdd9befvlhm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02758",
"moleculeId": "jhv4bda84g75c7qb4q8vgoi3",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jhv4bda84g75c7qb4q8vgoi3",
"inchikey": "PDMGUBUJOFHXHF-HUUCEWRRSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(NS(C)(=O)=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0als02n97qddjw96i0j6",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "jhv4bda84g75c7qb4q8vgoi3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06639107B1;;625359\",\"rsmi\":\"Cl[S:18]([CH3:19])(=[O:20])=[O:21].[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][c:16]([NH2:17])[cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][c:16]([NH:17][S:18]([CH3:19])(=[O:20])=[O:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "jhv4bda84g75c7qb4q8vgoi3",
"inchikey": "PDMGUBUJOFHXHF-HUUCEWRRSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(NS(C)(=O)=O)cc1"
},
"children": [
{
"id": "cmisc0als02na7qdd5nq8yysb",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "tz2islbesustj6a8y6mgpmj9",
"parentId": "cmisc0als02n97qddjw96i0j6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06639107B1;;625357\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[cH:15][cH:14][c:13]([C@@H:12]2[C@H:8]([NH:7][S:4]([CH:2]([CH3:1])[CH3:3])(=[O:5])=[O:6])[CH2:9][CH2:10][CH2:11]2)[cH:19][cH:18]1>CCO.[Pd]>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][c:16]([NH2:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "OIYKKYZFWBUYRE-ZIAGYGMSSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(N)cc1"
},
"children": [
{
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"moleculeId": "dmqy39p8egvkiql2bpm72ean",
"parentId": "cmisc0als02na7qdd5nq8yysb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06639107B1;;625356\",\"rsmi\":\"O=[N+:17]([OH:18])[O-:19].[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][cH:16][cH:20][cH:21]1>ClCCl.O=C(O)C(F)(F)F.[Na+]>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "UAUGXTSXZYQOLS-ZIAGYGMSSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "kjm45ryib4batrj5fpiptugk",
"parentId": "cmisc0als02nc7qddn1nry712",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06639107B1;;625353\",\"rsmi\":\"Cl[S:4]([CH:2]([CH3:1])[CH3:3])(=[O:5])=[O:6].[NH2:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1CCC2=NCCCN2CC1.ClCCl>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@@H:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "kjm45ryib4batrj5fpiptugk",
"inchikey": "FKSYMILUYVSIDD-ZIAGYGMSSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccccc1"
},
"children": [
{
"id": "cmisc0alt02nf7qddtng8xr1m",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "rhovq7x2d6cngp318lpz9jfq",
"parentId": "cmisc0alt02nd7qdddb7iwftr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rhovq7x2d6cngp318lpz9jfq",
"inchikey": "DRINJBFRTLBHNF-UHFFFAOYSA-N",
"smiles": "CC(C)S(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0alt02ng7qddiateu1wd",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "defebc697bczwfc6w5fsqcdf",
"parentId": "cmisc0alt02nd7qdddb7iwftr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06639107B1;;625340\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:1]1[C@@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]1[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>Cc1ccccc1.NN>[NH2:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]1[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "defebc697bczwfc6w5fsqcdf",
"inchikey": "VNGYTYNUZHDMPP-GHMZBOCLSA-N",
"smiles": "N[C@@H]1CCC[C@@H]1c1ccccc1"
},
"children": [
{
"id": "cmisc0alt02nh7qddo0fhuyz5",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "y2ox4zsospkd4uk3kpeimfpj",
"parentId": "cmisc0alt02ng7qddiateu1wd",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "y2ox4zsospkd4uk3kpeimfpj",
"inchikey": "OCPXVXYXAKSEDE-RHSMWYFYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H]1c1ccccc1"
},
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}
]
}
]
},
{
"id": "cmisc0alt02ne7qdd3qhu9i7h",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0als02nc7qddn1nry712",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0als02nb7qddp94f1v9e",
"routeId": "cmisc0alr02n87qddm2h5st7q",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0als02n97qddjw96i0j6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
}
}