Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C
InChiKey
HMTKDIMDUAJTBJ-UHFFFAOYSA-N
Route Content Hash
88fcd5efcd233ed609bd862164d7c42421051332342169303181934cfde88dbe
Route Signature
52242accec59de8f3dc1854bc7c62477efa517fb7b8479f83fc2d783900aaf82
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": "cmisc00hq038219ddh4lipxvi",
"signature": "52242accec59de8f3dc1854bc7c62477efa517fb7b8479f83fc2d783900aaf82",
"contentHash": "88fcd5efcd233ed609bd862164d7c42421051332342169303181934cfde88dbe",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00hq038119ddtmtr9hgn",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00022",
"moleculeId": "mpu2xijkpfyutuqwgjjwkdgw",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mpu2xijkpfyutuqwgjjwkdgw",
"inchikey": "HMTKDIMDUAJTBJ-UHFFFAOYSA-N",
"smiles": "COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hr038319ddfs2m37h4",
"routeId": "cmisc00hq038219ddh4lipxvi",
"moleculeId": "mpu2xijkpfyutuqwgjjwkdgw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07244730B2;1029;796903\",\"rsmi\":\"Cl[C:9](=[O:10])[CH2:11][O:12][C:13]([CH3:14])=[O:15].[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][NH:8][CH2:16][CH2:17]2)[cH:18][c:19]([Br:20])[cH:21][c:22]1[C:23]([CH3:24])([CH3:25])[CH3:26]>CCN(CC)CC.ClCCl>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][O:12][C:13]([CH3:14])=[O:15])[CH2:16][CH2:17]2)[cH:18][c:19]([Br:20])[cH:21][c:22]1[C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"molecule": {
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"inchikey": "HMTKDIMDUAJTBJ-UHFFFAOYSA-N",
"smiles": "COc1c(N2CCN(C(=O)COC(C)=O)CC2)cc(Br)cc1C(C)(C)C"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Cl"
},
"children": []
},
{
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"moleculeId": "gk9ho5qd2hj3tcq079k768kl",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07244730B2;0991;796896\",\"rsmi\":\"Cl[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]Cl.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:11][c:12]([Br:13])[cH:14][c:15]1[C:16]([CH3:17])([CH3:18])[CH3:19]>Cl.Clc1ccccc1Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]2)[cH:11][c:12]([Br:13])[cH:14][c:15]1[C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "gk9ho5qd2hj3tcq079k768kl",
"inchikey": "PZBHMBCZYYLQDW-UHFFFAOYSA-N",
"smiles": "COc1c(N2CCNCC2)cc(Br)cc1C(C)(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07244730B2;0935;796885\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:9][c:7]([Br:8])[cH:6]1>CO.O.Cl.[Fe].N>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[C:11]([CH3:12])([CH3:13])[CH3:14]\"}",
"molecule": {
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"inchikey": "BBHISXFMGAZYHB-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(Br)cc1C(C)(C)C"
},
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{
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"metadata": "{\"ID\":\"US07244730B2;0932;796884\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([C:5]([CH3:6])([CH3:7])[CH3:8])[cH:9][c:10]([Br:11])[cH:12][c:13]1[N+:14](=[O:15])[O-:16]>CCOCC.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])([CH3:7])[CH3:8])[cH:9][c:10]([Br:11])[cH:12][c:13]1[N+:14](=[O:15])[O-:16]\"}",
"molecule": {
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"inchikey": "UMZIOALQUPMKRE-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cc(Br)cc1C(C)(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US07244730B2;0929;796883\",\"rsmi\":\"O=[N+:9]([OH:10])[O-:11].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([OH:7])[cH:8][cH:12][c:13]([Br:14])[cH:15]1>CCCCCC.CCOCC>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([OH:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([Br:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "IGYZKUXNIXAGHE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(Br)cc([N+](=O)[O-])c1O"
},
"children": [
{
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"metadata": "{\"ID\":\"US07244730B2;0926;796882\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][cH:10][cH:12]1>CC#N.CCOCC>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([Br:11])[cH:12]1\"}",
"molecule": {
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},
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{
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"molecule": {
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"inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccccc1O"
},
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},
{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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}
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{
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
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}
]
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{
"id": "cmisc00hs038a19ddqppg35hn",
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"molecule": {
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"smiles": "CI"
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}
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]
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{
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"molecule": {
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"smiles": "ClCCNCCCl"
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]
}
]
}
}