Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12
InChiKey
JRJWCWNKRXBJCH-UHFFFAOYSA-N
Route Content Hash
6453e35c830eaad9f8bee2b641ec5407fbf169618ed761608b76e0aedee20a4b
Route Signature
d73edeb6e10e1391ca66745f9a8ed95b2e3996809fe44f0d7cbf8a34ec8ccc8e
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzzh017z19ddvdyb3zqp",
"signature": "d73edeb6e10e1391ca66745f9a8ed95b2e3996809fe44f0d7cbf8a34ec8ccc8e",
"contentHash": "6453e35c830eaad9f8bee2b641ec5407fbf169618ed761608b76e0aedee20a4b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cw900rsa8ddzsvm0vch",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08255",
"moleculeId": "t4t19oebcawwhcb23y00a2ri",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t4t19oebcawwhcb23y00a2ri",
"inchikey": "JRJWCWNKRXBJCH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzi018019ddiw0qlpd3",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "t4t19oebcawwhcb23y00a2ri",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239893A1;0516;1744671\",\"rsmi\":\"Br[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][n:6]([CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12\"}",
"molecule": {
"id": "t4t19oebcawwhcb23y00a2ri",
"inchikey": "JRJWCWNKRXBJCH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"children": [
{
"id": "cmisbzzzi018119ddudkfmdsh",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "kv1995gq9rnjysoy366oxj57",
"parentId": "cmisbzzzi018019ddiw0qlpd3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239893A1;0515;1744670\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12>CC[Al+]CC.ClCCl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12\"}",
"molecule": {
"id": "kv1995gq9rnjysoy366oxj57",
"inchikey": "VZFHNFANXHWDLC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1c[nH]c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"children": [
{
"id": "cmisbzzzi018319ddsy3myq18",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisbzzzi018119ddudkfmdsh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzzi018419dd7tgqnpat",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "ifkaqgkvzdjqknfriy5mypk8",
"parentId": "cmisbzzzi018119ddudkfmdsh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239893A1;0514;1744669\",\"rsmi\":\"O[C:2](=[O:1])[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1)[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1\"}",
"molecule": {
"id": "ifkaqgkvzdjqknfriy5mypk8",
"inchikey": "FOSDTNCRLHPBCI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2[nH]ccc2c1)C1CCC(F)(F)C1"
},
"children": [
{
"id": "cmisbzzzj018519ddavap351x",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "meddt0ffz7xredg0r42da0j2",
"parentId": "cmisbzzzi018419dd7tgqnpat",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "meddt0ffz7xredg0r42da0j2",
"inchikey": "ZCBIFHNDZBSCEP-UHFFFAOYSA-N",
"smiles": "Nc1ccc2[nH]ccc2c1"
},
"children": []
},
{
"id": "cmisbzzzj018619dd1a3tlaqp",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "bmd4i558wwak8e9bbs8xegkj",
"parentId": "cmisbzzzi018419dd7tgqnpat",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bmd4i558wwak8e9bbs8xegkj",
"inchikey": "DXLZFZGHXIZHFB-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC(F)(F)C1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzzi018219dd8y8iw5gj",
"routeId": "cmisbzzzh017z19ddvdyb3zqp",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisbzzzi018019ddiw0qlpd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
}
]
}
}