Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCOc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChiKey
KWNJGAJBZKLZTJ-UHFFFAOYSA-N
Route Content Hash
4816c815c40627f035f835a6ebcdc44fb2b97176503f3b49c70591f07273c5ed
Route Signature
121c51a1889471497225efdae066b531504e0d72edb406799d76d590349f2641
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": "cmisc001o01gj19ddy3qctjlm",
"signature": "121c51a1889471497225efdae066b531504e0d72edb406799d76d590349f2641",
"contentHash": "4816c815c40627f035f835a6ebcdc44fb2b97176503f3b49c70591f07273c5ed",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc001o01gi19ddgxw4g6y5",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03538",
"moleculeId": "s1bajujoktln6b1wbgwn32g3",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s1bajujoktln6b1wbgwn32g3",
"inchikey": "KWNJGAJBZKLZTJ-UHFFFAOYSA-N",
"smiles": "N#CCOc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001o01gk19ddqxlflyc7",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "s1bajujoktln6b1wbgwn32g3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399493B2;0659;1296413\",\"rsmi\":\"Br[CH2:3][C:2]#[N:1].[OH:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:11]([CH2:12][c:13]3[c:14]([F:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[c:21](=[O:22])[cH:23][cH:24]2)[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[N:1]#[C:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][n:11]([CH2:12][c:13]3[c:14]([F:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[c:21](=[O:22])[cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "s1bajujoktln6b1wbgwn32g3",
"inchikey": "KWNJGAJBZKLZTJ-UHFFFAOYSA-N",
"smiles": "N#CCOc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1"
},
"children": [
{
"id": "cmisc001p01gl19dd5ryknyb3",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "tfenkkatwbxqdt23b7jr23bb",
"parentId": "cmisc001o01gk19ddqxlflyc7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tfenkkatwbxqdt23b7jr23bb",
"inchikey": "REXUYBKPWIPONM-UHFFFAOYSA-N",
"smiles": "N#CCBr"
},
"children": []
},
{
"id": "cmisc001p01gm19dd705tom7e",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "n8dh318rvwscbkjbj4ax0elk",
"parentId": "cmisc001o01gk19ddqxlflyc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399493B2;0657;1296412\",\"rsmi\":\"C[O:10][c:9]1[cH:8][cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2](=[O:1])[n:14]([CH2:15][c:16]3[c:17]([F:18])[cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[cH:13]2)[cH:12][cH:11]1>BrB(Br)Br.CO.ClCCl>[O:1]=[c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]2)[cH:13][n:14]1[CH2:15][c:16]1[c:17]([F:18])[cH:19][c:20]([Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "n8dh318rvwscbkjbj4ax0elk",
"inchikey": "UCFOQQLYAWQKNF-UHFFFAOYSA-N",
"smiles": "O=c1ccc(-c2ccc(O)cc2)cn1Cc1ccc(Cl)cc1F"
},
"children": [
{
"id": "cmisc001p01gn19ddu711xtyx",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "gpst4unwg5ghnguq774ptwn9",
"parentId": "cmisc001p01gm19dd705tom7e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399493B2;0655;1296411\",\"rsmi\":\"Br[c:7]1[cH:8][n:9]([CH2:10][c:11]2[c:12]([F:13])[cH:14][c:15]([Cl:16])[cH:17][cH:18]2)[c:19](=[O:20])[cH:21][cH:22]1.OB(O)[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][n:9]([CH2:10][c:11]3[c:12]([F:13])[cH:14][c:15]([Cl:16])[cH:17][cH:18]3)[c:19](=[O:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "gpst4unwg5ghnguq774ptwn9",
"inchikey": "VLTLVMNNIVBONY-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1"
},
"children": [
{
"id": "cmisc001p01go19ddu5dmvcoc",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "d3288nyuny9iv8c5787wqg25",
"parentId": "cmisc001p01gn19ddu711xtyx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d3288nyuny9iv8c5787wqg25",
"inchikey": "VOAAEKKFGLPLLU-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1"
},
"children": []
},
{
"id": "cmisc001p01gp19dddh77qqy1",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "kgr4uezc1bcpbsfyhw8xlr1p",
"parentId": "cmisc001p01gn19ddu711xtyx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399493B2;0571;1296381\",\"rsmi\":\"Br[CH2:9][c:10]1[c:11]([F:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]([Br:6])[cH:7][nH:8]1>C1CCOC1.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[cH:3][cH:4][c:5]([Br:6])[cH:7][n:8]1[CH2:9][c:10]1[c:11]([F:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "kgr4uezc1bcpbsfyhw8xlr1p",
"inchikey": "RZSIEFSHELKMSH-UHFFFAOYSA-N",
"smiles": "O=c1ccc(Br)cn1Cc1ccc(Cl)cc1F"
},
"children": [
{
"id": "cmisc001p01gq19ddnzxvmdcd",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "tg9jtp35avoe4njakogd5ob8",
"parentId": "cmisc001p01gp19dddh77qqy1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tg9jtp35avoe4njakogd5ob8",
"inchikey": "UFCSSWZQROEFBZ-UHFFFAOYSA-N",
"smiles": "Fc1cc(Cl)ccc1CBr"
},
"children": []
},
{
"id": "cmisc001p01gr19dddxtr3wkd",
"routeId": "cmisc001o01gj19ddy3qctjlm",
"moleculeId": "oqllxd1yg3bmla2rm49fjqra",
"parentId": "cmisc001p01gp19dddh77qqy1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oqllxd1yg3bmla2rm49fjqra",
"inchikey": "NDMZZQRNZFWMEZ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cn1"
},
"children": []
}
]
}
]
}
]
}
]
}
}