Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl
InChiKey
XYUCCVUAJNUOSY-UHFFFAOYSA-N
Route Content Hash
b33612b7bfdd42875decb9fe19e676ec81f79618e462946e2efeada9f62fb70c
Route Signature
5f7f664341a921981dff042e313156bd33f55b49a7c520dd365e902187d4792f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fq100c0boddb5kn5huu",
"signature": "9d04987312679094b5df164b69bc4ff6b7dc82e5ace0007f80f75486fbf222a3",
"contentHash": "3bd11a0e2e603c058c46d14893289b8ea36a3b2927b5e5904dc13ee369eaa579",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fq000bxboddgffwtbxn",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04825",
"moleculeId": "slaglr02yq0zif6yj9rzo547",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "slaglr02yq0zif6yj9rzo547",
"inchikey": "XYUCCVUAJNUOSY-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fq100c1boddyqc3xn06",
"routeId": "cmisc0fq100c0boddb5kn5huu",
"moleculeId": "slaglr02yq0zif6yj9rzo547",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0190;1371110\",\"rsmi\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1.[cH:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1)[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1\"}",
"molecule": {
"id": "slaglr02yq0zif6yj9rzo547",
"inchikey": "XYUCCVUAJNUOSY-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl"
},
"children": [
{
"id": "cmisc0fq200c2boddf4ow66dl",
"routeId": "cmisc0fq100c0boddb5kn5huu",
"moleculeId": "wmkmckdgh2vhli6661qmnpiy",
"parentId": "cmisc0fq100c1boddyqc3xn06",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wmkmckdgh2vhli6661qmnpiy",
"inchikey": "PURJRGMZIKXDMW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cccs2)cc1"
},
"children": []
},
{
"id": "cmisc0fq200c3boddm641kawv",
"routeId": "cmisc0fq100c0boddb5kn5huu",
"moleculeId": "kzt4xjmeglrpizpry1yjl4mh",
"parentId": "cmisc0fq100c1boddyqc3xn06",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0225;1371119\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1\"}",
"molecule": {
"id": "kzt4xjmeglrpizpry1yjl4mh",
"inchikey": "TZIQQJRRMJWMDI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc(Br)ccc1Cl"
},
"children": [
{
"id": "cmisc0fq200c4bodd948mt9e7",
"routeId": "cmisc0fq100c0boddb5kn5huu",
"moleculeId": "xitq8athxgdbw8zvomc5u8ya",
"parentId": "cmisc0fq200c3boddm641kawv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xitq8athxgdbw8zvomc5u8ya",
"inchikey": "FGERXQWKKIVFQG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1Cl"
},
"children": []
},
{
"id": "cmisc0fq200c5boddmb7rk3kq",
"routeId": "cmisc0fq100c0boddb5kn5huu",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0fq200c3boddm641kawv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}