Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCc1c[nH]c2c(Cl)ncc(Br)c12
InChiKey
KHWMDCORWZAVCP-UHFFFAOYSA-N
Route Content Hash
554904c285102ecab5d2792ad69ae5c7a2561d4a46be216815aa02c1298001cd
Route Signature
60b8e29e629dffc09345fe5a40d702863dd99b2530e711f8aa0f4c8506c5fb3c
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzs300h819ddyfaa1hgm",
"signature": "60b8e29e629dffc09345fe5a40d702863dd99b2530e711f8aa0f4c8506c5fb3c",
"contentHash": "554904c285102ecab5d2792ad69ae5c7a2561d4a46be216815aa02c1298001cd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crq00ala8ddck95yiwp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06101",
"moleculeId": "s99yttr1lvhvmi5far4o38bf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s99yttr1lvhvmi5far4o38bf",
"inchikey": "KHWMDCORWZAVCP-UHFFFAOYSA-N",
"smiles": "N#CCc1c[nH]c2c(Cl)ncc(Br)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzs300h919dd8dutinhj",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "s99yttr1lvhvmi5far4o38bf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093759A1;0489;863159\",\"rsmi\":\"CN(C)[CH2:3][c:4]1[cH:5][nH:6][c:7]2[c:8]([Cl:9])[n:10][cH:11][c:12]([Br:13])[c:14]12.[N:1]#[CH:2]>CN(C)C=O.O.[K+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][nH:6][c:7]2[c:8]([Cl:9])[n:10][cH:11][c:12]([Br:13])[c:14]12\"}",
"molecule": {
"id": "s99yttr1lvhvmi5far4o38bf",
"inchikey": "KHWMDCORWZAVCP-UHFFFAOYSA-N",
"smiles": "N#CCc1c[nH]c2c(Cl)ncc(Br)c12"
},
"children": [
{
"id": "cmisbzzs400ha19ddi8itoyp3",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzzs300h919dd8dutinhj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisbzzs400hb19ddv8pw3p4i",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "qruyt2ri29ggyi66zy4h07o0",
"parentId": "cmisbzzs300h919dd8dutinhj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093759A1;0488;863158\",\"rsmi\":\"O=[CH2:4].[CH3:1][NH:2][CH3:3].[cH:5]1[cH:6][nH:7][c:8]2[c:9]([Cl:10])[n:11][cH:12][c:13]([Br:14])[c:15]12>CC(=O)O>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][nH:7][c:8]2[c:9]([Cl:10])[n:11][cH:12][c:13]([Br:14])[c:15]12\"}",
"molecule": {
"id": "qruyt2ri29ggyi66zy4h07o0",
"inchikey": "BKYPODPUJJVXEC-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1c[nH]c2c(Cl)ncc(Br)c12"
},
"children": [
{
"id": "cmisbzzs400hc19ddtv1pqeqj",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzzs400hb19ddv8pw3p4i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisbzzs400hd19ddohxw36zo",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisbzzs400hb19ddv8pw3p4i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisbzzs400he19ddwu8jyx7c",
"routeId": "cmisbzzs300h819ddyfaa1hgm",
"moleculeId": "l9ls20yehp95g1f3o0lzevp4",
"parentId": "cmisbzzs400hb19ddv8pw3p4i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l9ls20yehp95g1f3o0lzevp4",
"inchikey": "PIXLSAWNYQEIJG-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)c2cc[nH]c12"
},
"children": []
}
]
}
]
}
}