Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl
InChiKey
RYRUZMFESVVHDA-UHFFFAOYSA-N
Route Content Hash
9039760358334fffc1c5dbbb329067a8fb8848aefe9e49bf5c87334f0d88af57
Route Signature
9b20372ea28119e9f8d29f1746f1b79fcff5e7f33e97a326067a79c3c11150e0
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwt600htzfddq35bacle",
"signature": "9b20372ea28119e9f8d29f1746f1b79fcff5e7f33e97a326067a79c3c11150e0",
"contentHash": "9039760358334fffc1c5dbbb329067a8fb8848aefe9e49bf5c87334f0d88af57",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwt500hszfdd30bbm245",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03707",
"moleculeId": "utsat4dogv791refybcd7l5u",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "utsat4dogv791refybcd7l5u",
"inchikey": "RYRUZMFESVVHDA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwt600huzfdda0jnh3ea",
"routeId": "cmisbzwt600htzfddq35bacle",
"moleculeId": "utsat4dogv791refybcd7l5u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092552A1;1822;154357\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][c:3]([Cl:4])[c:2]([CH3:1])[cH:27][cH:26]1)[CH2:8][C:9](=O)[CH:10]([F:11])[F:12].[NH2:13][NH:14][c:15]1[cH:16][c:17]([F:18])[c:19]([S:20]([NH2:21])(=[O:22])=[O:23])[cH:24][cH:25]1>CCO.Cl.O>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][c:6](-[c:7]2[cH:8][c:9]([CH:10]([F:11])[F:12])[n:13][n:14]2-[c:15]2[cH:16][c:17]([F:18])[c:19]([S:20]([NH2:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "utsat4dogv791refybcd7l5u",
"inchikey": "RYRUZMFESVVHDA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl"
},
"children": [
{
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"moleculeId": "fgm9h37py8wv3f7okkt2a0nj",
"parentId": "cmisbzwt600huzfdda0jnh3ea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092552A1;1816;154354\",\"rsmi\":\"CCO[C:10](=[O:11])[CH:12]([F:13])[F:14].[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][c:6]([C:7](=[O:8])[CH3:9])[cH:15][cH:16]1>CCOC(C)=O.CCOCC.CO.[Na+]>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][c:6]([C:7](=[O:8])[CH2:9][C:10](=[O:11])[CH:12]([F:13])[F:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "ZTXJJUVVIWZIEX-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)CC(=O)C(F)F)cc1Cl"
},
"children": [
{
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"parentId": "cmisbzwt600hvzfddnsf6aubw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9kito2hxkzsenf6rngdlp58",
"inchikey": "PREFXQVOGOGFHD-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(C)c(Cl)c1"
},
"children": []
},
{
"id": "cmisbzwt700hyzfddu7qfi74j",
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"moleculeId": "ndlt9uoktwjkwpek2v7bjk04",
"parentId": "cmisbzwt600hvzfddnsf6aubw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ndlt9uoktwjkwpek2v7bjk04",
"inchikey": "GZKHDVAKKLTJPO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)F"
},
"children": []
}
]
},
{
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"moleculeId": "sfdz48vnkfrm609uih6uzvyk",
"parentId": "cmisbzwt600huzfdda0jnh3ea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092552A1;1820;154356\",\"rsmi\":\"F[c:3]1[cH:4][c:5]([F:6])[c:7]([S:8]([NH2:9])(=[O:10])=[O:11])[cH:12][cH:13]1.[NH2:1][NH2:2]>CC#N>[NH2:1][NH:2][c:3]1[cH:4][c:5]([F:6])[c:7]([S:8]([NH2:9])(=[O:10])=[O:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "YIGKDBBABXJWIQ-UHFFFAOYSA-N",
"smiles": "NNc1ccc(S(N)(=O)=O)c(F)c1"
},
"children": [
{
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"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
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"routeId": "cmisbzwt600htzfddq35bacle",
"moleculeId": "neb51us0wd2ktm848nt7nzyf",
"parentId": "cmisbzwt700hwzfddqc08autk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040092552A1;1818;154355\",\"rsmi\":\"Cl[S:2](=[O:3])(=[O:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([F:10])[cH:11][cH:12]1.[NH3:1]>CCOC(C)=O.ClCCl.O>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "neb51us0wd2ktm848nt7nzyf",
"inchikey": "PTHLPYKPCQLAOF-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccc(F)cc1F"
},
"children": [
{
"id": "cmisbzwt800i1zfdd69pdl873",
"routeId": "cmisbzwt600htzfddq35bacle",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
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"smiles": "N"
},
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},
{
"id": "cmisbzwt800i2zfdd6c8nrqaw",
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"parentId": "cmisbzwt700i0zfdd5f7pcmsf",
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"molecule": {
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"inchikey": "FJSAJUXIHJIAMD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)cc1F"
},
"children": []
}
]
}
]
}
]
}
}