Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(-c2nnc(CCl)o2)c1
InChiKey
VXBGMUZLSIALKT-UHFFFAOYSA-N
Route Signature
a9565f37598e932cd264b9fe5361c0afad16248e2d5ca2b44bd01176730794d5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cun00laa8dd56nncxxs",
"signature": "dca594424bb0fd1f3da792b7b27159df501d1b61508c07999a4c2c1aa73d36c6",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cum00l7a8dd3frxe2bm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05391",
"moleculeId": "lfn59rgy6ukitijkrv1o7q00",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lfn59rgy6ukitijkrv1o7q00",
"inchikey": "VXBGMUZLSIALKT-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cun00lba8ddq8bvvp5l",
"routeId": "cmisc0cun00laa8dd56nncxxs",
"moleculeId": "lfn59rgy6ukitijkrv1o7q00",
"parentId": null,
"reactionStepId": "c1vuyz3eyda7e7umdwkdfqzn",
"isLeaf": false,
"molecule": {
"id": "lfn59rgy6ukitijkrv1o7q00",
"inchikey": "VXBGMUZLSIALKT-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1"
},
"reactionStep": {
"id": "c1vuyz3eyda7e7umdwkdfqzn",
"reactionHash": "166b4f97dd44f6e9dd222e51ee265538f157e0cf09435511676fac1fe7204e51",
"template": null,
"metadata": "{\"ID\":\"US20080045571A1;1700;549943\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:15][cH:14][cH:13]1)[NH:7][NH:8][C:9]([CH2:10][Cl:11])=[O:12]>CN(C)C=O.Cc1ccccc1.O=C(O)O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][c:9]([CH2:10][Cl:11])[o:12]2)[cH:13][cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc0cuo00lca8ddb3hzlc4x",
"routeId": "cmisc0cun00laa8dd56nncxxs",
"moleculeId": "kktirq7dchzfe4gh0170xpcq",
"parentId": "cmisc0cun00lba8ddq8bvvp5l",
"reactionStepId": "clo3ui5gjlau4cgxsuvcjj10",
"isLeaf": false,
"molecule": {
"id": "kktirq7dchzfe4gh0170xpcq",
"inchikey": "IVENXUGGVBNFFY-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)NNC(=O)CCl)c1"
},
"reactionStep": {
"id": "clo3ui5gjlau4cgxsuvcjj10",
"reactionHash": "775e93e1cd20196becf0e38c84cedf67f78d252d70c00ecef4b02281dd32125f",
"template": null,
"metadata": "{\"ID\":\"US20080045571A1;1704;549945\",\"rsmi\":\"Cl[C:12](=[O:13])[CH2:14][Cl:15].[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH2:11])[cH:16]1>C1CCOC1.CN(C)C=O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH:11][C:12](=[O:13])[CH2:14][Cl:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0cuo00lda8ddq4ktmce9",
"routeId": "cmisc0cun00laa8dd56nncxxs",
"moleculeId": "j0d11s8rb3u06mb4nlokolip",
"parentId": "cmisc0cuo00lca8ddb3hzlc4x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j0d11s8rb3u06mb4nlokolip",
"inchikey": "KYKPMNVLZRQRHZ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)NN)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cuo00lea8ddhzbx3kq9",
"routeId": "cmisc0cun00laa8dd56nncxxs",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc0cuo00lca8ddb3hzlc4x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}