Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC
InChiKey
BJQXQAHCJJCWSE-UHFFFAOYSA-N
Route Content Hash
e3c73a1d9173ecca25a7b794fd3fb3d9b89faf80534ad1af65bb8e8256ddcd8a
Route Signature
159d39207eeb8168eecbc76ab68d028cf2f10cf1e786997f9b6e0fd82c6e5b6b
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3i00rx7qddgzf7mcpo",
"signature": "159d39207eeb8168eecbc76ab68d028cf2f10cf1e786997f9b6e0fd82c6e5b6b",
"contentHash": "e3c73a1d9173ecca25a7b794fd3fb3d9b89faf80534ad1af65bb8e8256ddcd8a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3i00rw7qdd2wnc26wl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05453",
"moleculeId": "l20fejp4qx1oeki3roh5klt9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l20fejp4qx1oeki3roh5klt9",
"inchikey": "BJQXQAHCJJCWSE-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3j00ry7qddsh9ozszo",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "l20fejp4qx1oeki3roh5klt9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05710139;;396030\",\"rsmi\":\"O=C1CCC(=O)N1[Br:18].[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:19][CH3:20]>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][Br:18])[O:19][CH3:20]\"}",
"molecule": {
"id": "l20fejp4qx1oeki3roh5klt9",
"inchikey": "BJQXQAHCJJCWSE-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC"
},
"children": [
{
"id": "cmisc0a3j00rz7qdd9r5qajca",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "anw95ihyap04c8i4rpzu7b87",
"parentId": "cmisc0a3j00ry7qddsh9ozszo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05710139;;396029\",\"rsmi\":\"Br[CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17].C[O:4][P:3]([O:2][CH3:1])[O:18][CH3:19]>Cc1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:18][CH3:19]\"}",
"molecule": {
"id": "anw95ihyap04c8i4rpzu7b87",
"inchikey": "YLIVVUYKIMCSIV-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1C)OC"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "o03h5x5nvoppmc11femxw2p7",
"inchikey": "CYTQBVOFDCPGCX-UHFFFAOYSA-N",
"smiles": "COP(OC)OC"
},
"children": []
},
{
"id": "cmisc0a3j00s27qddlnral4bo",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "gyi7hnjs2fu93phflj6vzc4b",
"parentId": "cmisc0a3j00rz7qdd9r5qajca",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05710139;;396028\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH3:13]>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH2:13][Br:14]\"}",
"molecule": {
"id": "gyi7hnjs2fu93phflj6vzc4b",
"inchikey": "LRCHDGMYXAMXFU-UHFFFAOYSA-N",
"smiles": "Cc1nc2ccc(Cl)cc2cc1CBr"
},
"children": [
{
"id": "cmisc0a3k00s37qddjjp6w08w",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "q0v0zu2psmdw6y1pz5da0wkx",
"parentId": "cmisc0a3j00s27qddlnral4bo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DFECZSOVQYAMGB-UHFFFAOYSA-N",
"smiles": "Cc1cc2cc(Cl)ccc2nc1C"
},
"children": []
},
{
"id": "cmisc0a3k00s47qddre6da40d",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a3j00s27qddlnral4bo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a3j00s07qddfitst5ne",
"routeId": "cmisc0a3i00rx7qddgzf7mcpo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a3j00ry7qddsh9ozszo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}