Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2
InChiKey
ZKPQKLPYOFRZHU-UHFFFAOYSA-N
Route Content Hash
028e34cc3eb023e36332f4b9e2bdba691144f597c806f013b0e8c184d408c37c
Route Signature
8a02bc5a9d993cdb22ff05c0ef2d7e8f74fb7c38580d9cb43d3636a26dd107fa
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d3201jta8dd7yeluf85",
"signature": "92679341a601ca5a2691331b0e9c1bb5afb42a5ae0a0989ba7295b5919131edf",
"contentHash": "3d3a035e3444a3997ff50fa83ce3a73cf18cc4d2ad79384d7a008d9b363f53a2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d3201jqa8ddfuvuvbq3",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01504",
"moleculeId": "uypfpokqowbp8ydfy1rst9wl",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uypfpokqowbp8ydfy1rst9wl",
"inchikey": "ZKPQKLPYOFRZHU-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d3301jua8ddsxcjswta",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "uypfpokqowbp8ydfy1rst9wl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1724;1554492\",\"rsmi\":\"CCO[C:14](=[O:15])[CH:16]([CH3:17])[N:18]1[c:6]2[cH:5][c:3]([Br:4])[c:2]([CH3:1])[cH:8][c:7]2[O:9][CH2:10][C:11]1=S.[NH2:12][NH2:13]>CCO.O>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][c:6]2[c:7]([cH:8]1)[O:9][CH2:10][C:11]1=[N:12][NH:13][C:14](=[O:15])[CH:16]([CH3:17])[N:18]21\"}",
"molecule": {
"id": "uypfpokqowbp8ydfy1rst9wl",
"inchikey": "ZKPQKLPYOFRZHU-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2"
},
"children": [
{
"id": "cmisc0d3301jva8ddlyuvwjxa",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "sagwvfhmgj3hx6xhpdbpwqmi",
"parentId": "cmisc0d3301jua8ddsxcjswta",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1722;1554491\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:10])S2)cc1.O=[C:9]1[N:8]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7])[c:14]2[c:13]([cH:20][c:18]([CH3:19])[c:16]([Br:17])[cH:15]2)[O:12][CH2:11]1>Cc1ccccc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[S:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][c:16]([Br:17])[c:18]([CH3:19])[cH:20]2\"}",
"molecule": {
"id": "sagwvfhmgj3hx6xhpdbpwqmi",
"inchikey": "YSSKZFYUAJFPIW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=S)COc2cc(C)c(Br)cc21"
},
"children": [
{
"id": "cmisc0d3301jxa8dd2o3qbvvw",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "yrizy3rc6rnk1qownqhiumk9",
"parentId": "cmisc0d3301jva8ddlyuvwjxa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1720;1554490\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:18]([CH3:19])[cH:20]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][c:16]([Br:17])[c:18]([CH3:19])[cH:20]2\"}",
"molecule": {
"id": "yrizy3rc6rnk1qownqhiumk9",
"inchikey": "GIUJSRZLRLLGJL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(C)c(Br)cc21"
},
"children": [
{
"id": "cmisc0d3401jza8ddc4tqs9z9",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "bg9yniz4bq8bujw48bg9ltkc",
"parentId": "cmisc0d3301jxa8dd2o3qbvvw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140206663A1;1718;1554489\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7].[NH:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19]2>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[N:8]1[C:9](=[O:10])[CH2:11][O:12][c:13]2[c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19]2\"}",
"molecule": {
"id": "bg9yniz4bq8bujw48bg9ltkc",
"inchikey": "FPVNYFLTTGFLIY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)N1C(=O)COc2cc(C)ccc21"
},
"children": [
{
"id": "cmisc0d3401k1a8ddx4a61erk",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "s6i5fenwi4cd9da46zxn0n99",
"parentId": "cmisc0d3401jza8ddc4tqs9z9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6i5fenwi4cd9da46zxn0n99",
"inchikey": "ARFLASKVLJTEJD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Br"
},
"children": []
},
{
"id": "cmisc0d3401k2a8ddh77pu7xs",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "t4z2gmiey08gtgcfiauohdu3",
"parentId": "cmisc0d3401jza8ddc4tqs9z9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t4z2gmiey08gtgcfiauohdu3",
"inchikey": "XFJYLKINYUFREU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)OCC(O)=N2"
},
"children": []
}
]
},
{
"id": "cmisc0d3401k0a8ddsju18665",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0d3301jxa8dd2o3qbvvw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0d3301jya8ddod8maq2g",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0d3301jva8ddlyuvwjxa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0d3301jwa8dd6jrnsyp9",
"routeId": "cmisc0d3201jta8dd7yeluf85",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0d3301jua8ddsxcjswta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
}