Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CCCN)CCc1ccc(Cl)cc1
InChiKey
WDZXLWPDRJDEOQ-UHFFFAOYSA-N
Route Signature
aab87fffece3b13985d9ce19dc79d7d5ae9c8ecf5c653590fc62b423a558b394
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzx400zh19ddek08ceuw",
"signature": "aab87fffece3b13985d9ce19dc79d7d5ae9c8ecf5c653590fc62b423a558b394",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cv100n5a8ddnazs7cq6",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05813",
"moleculeId": "lt452015hj13juwwbie4tfct",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lt452015hj13juwwbie4tfct",
"inchikey": "WDZXLWPDRJDEOQ-UHFFFAOYSA-N",
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzx400zi19ddaipylmm1",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "lt452015hj13juwwbie4tfct",
"parentId": null,
"reactionStepId": "w8hot516a8tc1nq1v2n8d7ny",
"isLeaf": false,
"molecule": {
"id": "lt452015hj13juwwbie4tfct",
"inchikey": "WDZXLWPDRJDEOQ-UHFFFAOYSA-N",
"smiles": "CCN(CCCN)CCc1ccc(Cl)cc1"
},
"reactionStep": {
"id": "w8hot516a8tc1nq1v2n8d7ny",
"reactionHash": "6d1d6cc755820ff630076e57644278886161cdf0966be7890ea7eaaf20abc97d",
"template": null,
"metadata": "{\"ID\":\"US06875884B1;00168;679018\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:7]1[CH2:6][CH2:5][CH2:4][N:3]([CH2:2][CH3:1])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1>CCO.NN.O>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][NH2:7])[CH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisbzzx400zj19ddw9bhncaw",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "ds16f9fiwmr93d10qwbn1wpc",
"parentId": "cmisbzzx400zi19ddaipylmm1",
"reactionStepId": "rgg73kqgf6ad8425tkptv93e",
"isLeaf": false,
"molecule": {
"id": "ds16f9fiwmr93d10qwbn1wpc",
"inchikey": "OYECCTPGDBWURG-UHFFFAOYSA-N",
"smiles": "CCN(CCCN1C(=O)c2ccccc2C1=O)CCc1ccc(Cl)cc1"
},
"reactionStep": {
"id": "rgg73kqgf6ad8425tkptv93e",
"reactionHash": "3f178763d1942af970c3a88d863aeb9da2130ba8d594087e33f94c5613e52eac",
"template": null,
"metadata": "{\"ID\":\"US06875884B1;00167;679017\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][CH2:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17])[CH2:18][CH2:19][c:20]1[cH:21][cH:22][c:23]([Cl:24])[cH:25][cH:26]1\"}"
},
"children": [
{
"id": "cmisbzzx400zk19ddgolv7l50",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisbzzx400zj19ddw9bhncaw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzx500zl19ddug3j5gyu",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "qrwcaizq8f2vytt6qahie5as",
"parentId": "cmisbzzx400zj19ddw9bhncaw",
"reactionStepId": "l0tngr1ygq38qgxn5bk4gad3",
"isLeaf": false,
"molecule": {
"id": "qrwcaizq8f2vytt6qahie5as",
"inchikey": "SRPJFRCALBWPIQ-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CCCNCCc1ccc(Cl)cc1"
},
"reactionStep": {
"id": "l0tngr1ygq38qgxn5bk4gad3",
"reactionHash": "08694c762ac141000b8503ebd3f0239817cd4510c70dc804bb3d30a096fdb903",
"template": null,
"metadata": "{\"ID\":\"US06875884B1;00166;679016\",\"rsmi\":\"Br[CH2:14][CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9]1=[O:10].[NH2:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][CH2:13][CH2:14][NH:15][CH2:16][CH2:17][c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisbzzx500zm19ddxxckmymx",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "qaqwgec28u388sz69kol3t6k",
"parentId": "cmisbzzx500zl19ddug3j5gyu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qaqwgec28u388sz69kol3t6k",
"inchikey": "SRXFXCKTIGELTI-UHFFFAOYSA-N",
"smiles": "NCCc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzx500zn19ddqdg4gq81",
"routeId": "cmisbzzx400zh19ddek08ceuw",
"moleculeId": "nocu72fjj2f4bcht90jfsjpy",
"parentId": "cmisbzzx500zl19ddug3j5gyu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nocu72fjj2f4bcht90jfsjpy",
"inchikey": "VKJCJJYNVIYVQR-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CCCBr"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}