Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12
InChiKey
AMUZQKKIWUWPEU-UHFFFAOYSA-N
Route Content Hash
85c3b9f941941cf9e985b701d097c5d3afa79d5f303d7927b99e46a5ef0a5ba2
Route Signature
1bf0422e8b0ab2a20c81bea7015f15847c4884d9ae3d00944e83474e1da27398
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0adg01rq7qddm7fvkatb",
"signature": "1bf0422e8b0ab2a20c81bea7015f15847c4884d9ae3d00944e83474e1da27398",
"contentHash": "85c3b9f941941cf9e985b701d097c5d3afa79d5f303d7927b99e46a5ef0a5ba2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adg01rp7qddudlmia1d",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01519",
"moleculeId": "owq1d3z7ro5ipt081s0brb94",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "owq1d3z7ro5ipt081s0brb94",
"inchikey": "AMUZQKKIWUWPEU-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adh01rr7qddl4l73zwa",
"routeId": "cmisc0adg01rq7qddm7fvkatb",
"moleculeId": "owq1d3z7ro5ipt081s0brb94",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217387A1;0673;391363\",\"rsmi\":\"I[c:14]1[n:13]2[cH:12][c:4](-[c:5]3[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]3)[cH:3][c:2]([CH3:1])[c:23]2[n:22][cH:21]1.[CH:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20]>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([C:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][n:22][c:23]12\"}",
"molecule": {
"id": "owq1d3z7ro5ipt081s0brb94",
"inchikey": "AMUZQKKIWUWPEU-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12"
},
"children": [
{
"id": "cmisc0adh01rs7qddn2ucglih",
"routeId": "cmisc0adg01rq7qddm7fvkatb",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0adh01rr7qddl4l73zwa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0adh01rt7qddmjw0bh36",
"routeId": "cmisc0adg01rq7qddm7fvkatb",
"moleculeId": "io4skm41xheliaj3g5xuclh6",
"parentId": "cmisc0adh01rr7qddl4l73zwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217387A1;0672;391362\",\"rsmi\":\"Cl[I:15].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:16][n:17][c:18]12>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([I:15])[cH:16][n:17][c:18]12\"}",
"molecule": {
"id": "io4skm41xheliaj3g5xuclh6",
"inchikey": "GZPIDKMOISIFGI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(I)cnc12"
},
"children": [
{
"id": "cmisc0adh01ru7qddb2v11gxw",
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"moleculeId": "ikgo2b1bm1d5q0e91j1e92mz",
"parentId": "cmisc0adh01rt7qddmjw0bh36",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217387A1;0671;391361\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]2[n:13]([cH:12]1)[cH:14][cH:15][n:16]2.OB(O)[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:15][n:16][c:17]12\"}",
"molecule": {
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"inchikey": "PSCYIEKATGRSOO-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2ccnc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217387A1;0666;391357\",\"rsmi\":\"CCO[CH:8](OCC)[CH2:9]Br.[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7][c:11]1[NH2:10]>Br.CCO.CCOC(C)=O.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7]2[cH:8][cH:9][n:10][c:11]12\"}",
"molecule": {
"id": "dpplxlknbvu1hrbv9u0woitu",
"inchikey": "FUGACMZCEQHBIU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cn2ccnc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "LILXDMFJXYAKMK-UHFFFAOYSA-N",
"smiles": "CCOC(CBr)OCC"
},
"children": []
},
{
"id": "cmisc0adh01rz7qdd9x9qx3g6",
"routeId": "cmisc0adg01rq7qddm7fvkatb",
"moleculeId": "tpipwv1tad3j4k9egevnhbvk",
"parentId": "cmisc0adh01rw7qddbj06rb67",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tpipwv1tad3j4k9egevnhbvk",
"inchikey": "KBLGGRWUEVCNPY-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cnc1N"
},
"children": []
}
]
},
{
"id": "cmisc0adh01rx7qddwxog28gw",
"routeId": "cmisc0adg01rq7qddm7fvkatb",
"moleculeId": "be7hnmydugpfudsasrp2ct3h",
"parentId": "cmisc0adh01ru7qddb2v11gxw",
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"molecule": {
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"inchikey": "CAYQIZIAYYNFCS-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0adh01rv7qddb94b8335",
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"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
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}
]
}
]
}
}