Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1ccc(-c2ccc3nnc(Cc4ccc(Cl)cc4)n3n2)cc1
InChiKey
FLPQZDIHGPZICK-UHFFFAOYSA-N
Route Content Hash
9bb4dfa128a30945f05ad6a67a5c919677d99aeacd77a3b78f8ae3825552184f
Route Signature
0cad10c3a4f914e9d2e84b3acad4461da69d0408af581e91282d7b4936907d28
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006o01zj19ddd8ul03nh",
"signature": "0cad10c3a4f914e9d2e84b3acad4461da69d0408af581e91282d7b4936907d28",
"contentHash": "9bb4dfa128a30945f05ad6a67a5c919677d99aeacd77a3b78f8ae3825552184f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc006o01zi19dd94mt6ttl",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03358",
"moleculeId": "wm5r0r4qltg0mz19jdnkukk8",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wm5r0r4qltg0mz19jdnkukk8",
"inchikey": "FLPQZDIHGPZICK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3nnc(Cc4ccc(Cl)cc4)n3n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006p01zk19ddwlvlr9ju",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "wm5r0r4qltg0mz19jdnkukk8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140303158A1;0773;1595070\",\"rsmi\":\"O=[C:16]([NH:15][NH:14][c:13]1[n:12][n:11][c:10](-[c:9]2[cH:8][cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:28][cH:27]2)[cH:26][cH:25]1)[CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1>C1CCOC1.CCOC(=O)N=NC(=O)OCC.C[Si](C)(C)N=[N+]=[N-].ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[n:11][n:12]3[c:13]([n:14][n:15][c:16]3[CH2:17][c:18]3[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "wm5r0r4qltg0mz19jdnkukk8",
"inchikey": "FLPQZDIHGPZICK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3nnc(Cc4ccc(Cl)cc4)n3n2)cc1"
},
"children": [
{
"id": "cmisc006p01zl19ddnupmv1hf",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "z7cicyvluc56iv8aty19vblk",
"parentId": "cmisc006p01zk19ddwlvlr9ju",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140303158A1;0771;1595069\",\"rsmi\":\"O[C:16](=[O:17])[CH2:18][c:19]1[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([NH:14][NH2:15])[n:26][n:27]2)[cH:28][cH:29]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([NH:14][NH:15][C:16](=[O:17])[CH2:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[n:26][n:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "z7cicyvluc56iv8aty19vblk",
"inchikey": "SMYRPUNLXRUTGO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc(NNC(=O)Cc3ccc(Cl)cc3)nn2)cc1"
},
"children": [
{
"id": "cmisc006p01zm19ddsivqdn1e",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "kwya7ixp2yi0yyc8niyvr8oc",
"parentId": "cmisc006p01zl19ddnupmv1hf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140303158A1;0769;1595068\",\"rsmi\":\"Cl[c:13]1[cH:12][cH:11][c:10](-[c:9]2[cH:8][cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:19][cH:18]2)[n:17][n:16]1.[NH2:14][NH2:15]>O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([NH:14][NH2:15])[n:16][n:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "kwya7ixp2yi0yyc8niyvr8oc",
"inchikey": "MJXXEIXNJCRENT-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc(NN)nn2)cc1"
},
"children": [
{
"id": "cmisc006p01zo19ddxd6e3qou",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "hpc5s8ey66tp51tputf22fb6",
"parentId": "cmisc006p01zm19ddsivqdn1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140303158A1;0767;1595067\",\"rsmi\":\"Cl[c:10]1[cH:11][cH:12][c:13]([Cl:14])[n:15][n:16]1.OB(O)[c:9]1[cH:8][cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:18][cH:17]1>CCOC(C)=O.COCCOC.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([Cl:14])[n:15][n:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "hpc5s8ey66tp51tputf22fb6",
"inchikey": "TXERJCWSEPWVGV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(-c2ccc(Cl)nn2)cc1"
},
"children": [
{
"id": "cmisc006q01zq19ddru2vj5nq",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "c9c6bp1cshjapvlyj9gvx0y0",
"parentId": "cmisc006p01zo19ddxd6e3qou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c9c6bp1cshjapvlyj9gvx0y0",
"inchikey": "NDVJJEADFLTFCD-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc(B(O)O)cc1"
},
"children": []
},
{
"id": "cmisc006q01zr19ddgcgcurcx",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "f3tcx8g9z4vu9wb8tlunx8sr",
"parentId": "cmisc006p01zo19ddxd6e3qou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f3tcx8g9z4vu9wb8tlunx8sr",
"inchikey": "GUSWJGOYDXFJSI-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Cl)nn1"
},
"children": []
}
]
},
{
"id": "cmisc006q01zp19dd0bg23mii",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc006p01zm19ddsivqdn1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc006p01zn19ddwkte8swv",
"routeId": "cmisc006o01zj19ddd8ul03nh",
"moleculeId": "wwkfkd0pefb4ofy5umf5kwm4",
"parentId": "cmisc006p01zl19ddnupmv1hf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wwkfkd0pefb4ofy5umf5kwm4",
"inchikey": "CDPKJZJVTHSESZ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
}