Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2
InChiKey
ZKPQKLPYOFRZHU-UHFFFAOYSA-N
Route Content Hash
028e34cc3eb023e36332f4b9e2bdba691144f597c806f013b0e8c184d408c37c
Route Signature
8a02bc5a9d993cdb22ff05c0ef2d7e8f74fb7c38580d9cb43d3636a26dd107fa
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": "cmisc00bb02hr19ddujyjlsh4",
"signature": "8a02bc5a9d993cdb22ff05c0ef2d7e8f74fb7c38580d9cb43d3636a26dd107fa",
"contentHash": "028e34cc3eb023e36332f4b9e2bdba691144f597c806f013b0e8c184d408c37c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00bb02hq19ddibecvk97",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01504",
"moleculeId": "uypfpokqowbp8ydfy1rst9wl",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uypfpokqowbp8ydfy1rst9wl",
"inchikey": "ZKPQKLPYOFRZHU-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bc02hs19ddbbtelvxt",
"routeId": "cmisc00bb02hr19ddujyjlsh4",
"moleculeId": "uypfpokqowbp8ydfy1rst9wl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1724;1554492\",\"rsmi\":\"CCO[C:14](=[O:15])[CH:16]([CH3:17])[N:18]1[c:6]2[cH:5][c:3]([Br:4])[c:2]([CH3:1])[cH:8][c:7]2[O:9][CH2:10][C:11]1=S.[NH2:12][NH2:13]>CCO.O>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[c:7]([cH:8]1)[O:9][CH2:10][C:11]1=[N:12][NH:13][C:14](=[O:15])[CH:16]([CH3:17])[N:18]21\"}",
"molecule": {
"id": "uypfpokqowbp8ydfy1rst9wl",
"inchikey": "ZKPQKLPYOFRZHU-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1722;1554491\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:10])S2)cc1.O=[C:9]1[N:8]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7])[c:14]2[c:13]([cH:20][c:18]([CH3:19])[c:16]([Br:17])[cH:15]2)[O:12][CH2:11]1>Cc1ccccc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[S:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][c:16]([Br:17])[c:18]([CH3:19])[cH:20]2\"}",
"molecule": {
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"inchikey": "YSSKZFYUAJFPIW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=S)COc2cc(C)c(Br)cc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1720;1554490\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:18]([CH3:19])[cH:20]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][c:16]([Br:17])[c:18]([CH3:19])[cH:20]2\"}",
"molecule": {
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"inchikey": "GIUJSRZLRLLGJL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(C)c(Br)cc21"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1718;1554489\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7].[NH:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19]2>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19]2\"}",
"molecule": {
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"inchikey": "FPVNYFLTTGFLIY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(C)ccc21"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CCOC(=O)C(C)Br"
},
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{
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"parentId": "cmisc00bd02hx19dde9i6nty9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1716;1554488\",\"rsmi\":\"Cl[C:9](=[O:10])[CH2:11]Cl.[CH3:1][c:2]1[cH:3][c:4]([OH:12])[c:5]([NH2:8])[cH:6][cH:7]1>CC#N.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.Br.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:10])[CH2:11][O:12]2\"}",
"molecule": {
"id": "t4z2gmiey08gtgcfiauohdu3",
"inchikey": "XFJYLKINYUFREU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)OCC(O)=N2"
},
"children": [
{
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"inchikey": "HCPJEHJGFKWRFM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(O)c1"
},
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},
{
"id": "cmisc00bd02i219ddhjclospi",
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"molecule": {
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"smiles": "O=C(Cl)CCl"
},
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}
]
}
]
},
{
"id": "cmisc00bd02hy19dd09gqow67",
"routeId": "cmisc00bb02hr19ddujyjlsh4",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc00bc02hv19ddvbx8lkso",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
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}
]
},
{
"id": "cmisc00bd02hw19ddiis1msss",
"routeId": "cmisc00bb02hr19ddujyjlsh4",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
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"molecule": {
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"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc00bc02hu19dd9x56k9qc",
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"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
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}
]
}
}