Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N
InChiKey
NLXAHQYUCBQVFN-UHFFFAOYSA-N
Route Signature
8cfda153b38c4a202664fed08933fe1e941df19f4dcac48aa585bd87c331e2e7
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0azi046h7qddemtw77fu",
"signature": "8cfda153b38c4a202664fed08933fe1e941df19f4dcac48aa585bd87c331e2e7",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azi046g7qddflgipvny",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00061",
"moleculeId": "akf6bqg0ckpz85bbmtu6ipbd",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "akf6bqg0ckpz85bbmtu6ipbd",
"inchikey": "NLXAHQYUCBQVFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0azi046h7qddemtw77fu",
"moleculeId": "akf6bqg0ckpz85bbmtu6ipbd",
"parentId": null,
"reactionStepId": "viulq5h81vg0az3q1as0p78n",
"isLeaf": false,
"molecule": {
"id": "akf6bqg0ckpz85bbmtu6ipbd",
"inchikey": "NLXAHQYUCBQVFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N"
},
"reactionStep": {
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"reactionHash": "0f74eb3db21bcfd8d5a96f2dc2855507219ee768ad073d364527652393dd818d",
"template": null,
"metadata": "{\"ID\":\"US20030096826A1;0366;75387\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[c:8]([O:7][CH:5]([CH2:4][c:3]2[c:2]([CH3:1])[cH:22][cH:21][c:20]3[c:15]2[cH:16][cH:17][cH:18][cH:19]3)[CH3:6])[cH:14][cH:13][cH:12][cH:11]1>C1CCOC1.ClCCl.[Ni]>[CH3:1][c:2]1[c:3]([CH2:4][CH:5]([CH3:6])[O:7][c:8]2[c:9]([NH2:10])[cH:11][cH:12][cH:13][cH:14]2)[c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[cH:21][cH:22]1\"}"
},
"children": [
{
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"molecule": {
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"inchikey": "LEOBQOFRLQPSIV-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1[N+](=O)[O-]"
},
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"template": null,
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},
"children": [
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"molecule": {
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},
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},
"children": [
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"smiles": "CC(=O)Cc1c(C)ccc2ccccc12"
},
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"template": null,
"metadata": "{\"ID\":\"US20030096826A1;0360;75384\",\"rsmi\":\"CN(O[CH3:1])[C:2](=[O:3])[CH2:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12>C1CCOC1.O>[CH3:1][C:2](=[O:3])[CH2:4][c:5]1[c:6]([CH3:7])[cH:8][cH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12\"}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "AIAQXWLMZFMFTA-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Cc1c(C)ccc2ccccc12"
},
"reactionStep": {
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"reactionHash": "e4baa0a3a92073bf3b2889a62b0a00b440241394b03f40cc7d74afde9f1ea01e",
"template": null,
"metadata": "{\"ID\":\"US20030096826A1;0358;75383\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][c:8]1[c:9]([CH3:10])[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12.[CH3:1][O:2][NH:3][CH3:4]>CC(C)COC(=O)Cl.CN1CCCCC1.Cl.ClCCl>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[CH2:7][c:8]1[c:9]([CH3:10])[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"}"
},
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{
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"metadata": "{\"ID\":\"US20030096826A1;0356;75382\",\"rsmi\":\"N#[C:5][CH2:4][c:3]1[c:2]([CH3:1])[cH:15][cH:14][c:13]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2.O=S(O)(O)=[O:6].[OH2:7]>>[CH3:1][c:2]1[c:3]([CH2:4][C:5](=[O:6])[OH:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1\"}"
},
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{
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{
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]
}
}