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 (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwr100aozfdd6qfykd6h",
"signature": "5f7f664341a921981dff042e313156bd33f55b49a7c520dd365e902187d4792f",
"contentHash": "b33612b7bfdd42875decb9fe19e676ec81f79618e462946e2efeada9f62fb70c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwr100anzfddi5qlbxim",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"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": 1
},
"rootNode": {
"id": "cmisbzwr100apzfdda8klbv02",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"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": "cmisbzwr200aqzfddn6fp0mc6",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "wmkmckdgh2vhli6661qmnpiy",
"parentId": "cmisbzwr100apzfdda8klbv02",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0189;1371109\",\"rsmi\":\"I[c:6]1[cH:7][cH:8][cH:9][s:10]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([F:1])[cH:12][cH:11]1>O=C(O)O.[K+].[K+]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][s:10]2)[cH:11][cH:12]1\"}",
"molecule": {
"id": "wmkmckdgh2vhli6661qmnpiy",
"inchikey": "PURJRGMZIKXDMW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cccs2)cc1"
},
"children": [
{
"id": "cmisbzwr200aszfddlcbpnfb0",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "dzm6q77w2369rwiyh3ieqet9",
"parentId": "cmisbzwr200aqzfddn6fp0mc6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dzm6q77w2369rwiyh3ieqet9",
"inchikey": "ROIMNSWDOJCBFR-UHFFFAOYSA-N",
"smiles": "Ic1cccs1"
},
"children": []
},
{
"id": "cmisbzwr200atzfddqmcftxpm",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "nzvrkri3jr4co61dzdsds2jd",
"parentId": "cmisbzwr200aqzfddn6fp0mc6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzvrkri3jr4co61dzdsds2jd",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzwr200arzfddx5wjio5u",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "kzt4xjmeglrpizpry1yjl4mh",
"parentId": "cmisbzwr100apzfdda8klbv02",
"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": "cmisbzwr200auzfddcuna4oeo",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "xitq8athxgdbw8zvomc5u8ya",
"parentId": "cmisbzwr200arzfddx5wjio5u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xitq8athxgdbw8zvomc5u8ya",
"inchikey": "FGERXQWKKIVFQG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1Cl"
},
"children": []
},
{
"id": "cmisbzwr200avzfddzi4nqiow",
"routeId": "cmisbzwr100aozfdd6qfykd6h",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwr200arzfddx5wjio5u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}