Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1
InChiKey
CPDIPBQOBCYBRL-UHFFFAOYSA-N
Route Content Hash
52db5c6eed3e5cca06d5e5d83eb62be956cbafd3e7b73fb5c7f2034e4bb859f4
Route Signature
91b581e6e812f86bfa533dd6b1955b3270928d15b127362a1e671b7b49835edc
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00pf043s19dddx6oj8t2",
"signature": "91b581e6e812f86bfa533dd6b1955b3270928d15b127362a1e671b7b49835edc",
"contentHash": "52db5c6eed3e5cca06d5e5d83eb62be956cbafd3e7b73fb5c7f2034e4bb859f4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00pf043r19dd12fvn09v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00719",
"moleculeId": "wrcol5uwjy5341waqk05dsw8",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wrcol5uwjy5341waqk05dsw8",
"inchikey": "CPDIPBQOBCYBRL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00pg043t19ddq0dhq1uk",
"routeId": "cmisc00pf043s19dddx6oj8t2",
"moleculeId": "wrcol5uwjy5341waqk05dsw8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0431;1697904\",\"rsmi\":\"CC(=O)O[C:18]([CH3:19])=[O:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH2:17])[c:21]([Cl:22])[cH:23]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH:17][C:18]([CH3:19])=[O:20])[c:21]([Cl:22])[cH:23]1\"}",
"molecule": {
"id": "wrcol5uwjy5341waqk05dsw8",
"inchikey": "CPDIPBQOBCYBRL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CNC(C)=O)nc1-c1cccc(F)c1"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
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},
{
"id": "cmisc00pg043v19ddfsjgy7wp",
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"moleculeId": "xvwizrnxabyyglscdhzb403f",
"parentId": "cmisc00pg043t19ddq0dhq1uk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0413;1697896\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([C:16]#[N:17])[c:18]([Cl:19])[cH:20]1>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH2:16][NH2:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "MCWIXPNQKQXMNO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(CN)nc1-c1cccc(F)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0411;1697895\",\"rsmi\":\"C[C:16]#[N:17].[O-][n+:14]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20][c:18]([Cl:19])[cH:15]1>CCN(CC)CC.C[Si](C)(C)C#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([C:16]#[N:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "CSYTZFVQPQUJLG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(C#N)nc1-c1cccc(F)c1"
},
"children": [
{
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"molecule": {
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"smiles": "CC#N"
},
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},
{
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"moleculeId": "ndmiswc3fbak0brxx9g2ozru",
"parentId": "cmisc00pg043w19dds92kf67j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0409;1697894\",\"rsmi\":\"CC(=O)O[OH:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:16][c:17]([Cl:18])[cH:19]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n+:14]([O-:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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"inchikey": "SIJDEKKASUWHMD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c[n+]([O-])c1-c1cccc(F)c1"
},
"children": [
{
"id": "cmisc00pg043z19ddwv0dafgp",
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"parentId": "cmisc00pg043y19dd5rkmg778",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b0qghs4z2uz3o8emuppq3634",
"inchikey": "KFSLWBXXFJQRDL-UHFFFAOYSA-N",
"smiles": "CC(=O)OO"
},
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},
{
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"routeId": "cmisc00pf043s19dddx6oj8t2",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US09193721B2;0407;1697893\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:18][c:16]([Cl:17])[cH:15][n:14]1.OB(O)[c:7]1[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]1>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][c:9]([F:10])[cH:11][cH:12][cH:13]2)[n:14][cH:15][c:16]([Cl:17])[cH:18]1\"}",
"molecule": {
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"inchikey": "GNPHDRNWTIFENV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)cnc1-c1cccc(F)c1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09193721B2;0405;1697892\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][cH:9][c:10]([Cl:11])[cH:12]1>CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][cH:9][c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cc(Cl)cnc1Cl"
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{
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"molecule": {
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"smiles": "CO"
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{
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}
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{
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}
]
}
]
}
]
}
]
}
]
}
}