Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2ccn3cnnc3c2)nc1
InChiKey
DBMUWLUYYLQBIA-UHFFFAOYSA-N
Route Signature
1f473b7037eaf5aa45028e27a3a09f2da30e0b519c2b3ba811491a8468553bc6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c37614a5e48e0b179b445c06",
"signature": "1f473b7037eaf5aa45028e27a3a09f2da30e0b519c2b3ba811491a8468553bc6",
"contentHash": "e7779ed395758cbcaaedbfc305e03b1a2be7522479fbe3f022842198f80fd8d2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_09ceff3f0681bc6f2ed21d2b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09743",
"moleculeId": "sa_c49f174a427d988b11aea210",
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c49f174a427d988b11aea210",
"inchikey": "DBMUWLUYYLQBIA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16677",
"routeId": "sa_c37614a5e48e0b179b445c06",
"moleculeId": "sa_c49f174a427d988b11aea210",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c49f174a427d988b11aea210",
"inchikey": "DBMUWLUYYLQBIA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1"
},
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1",
"reactionStepId": "sa_8c777d4f1e23787892dd9d9f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04550166;;138513\",\"rsmi\":\"CCO[CH:10](OCC)OCC.[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]([NH:8][NH2:9])[n:11][cH:12][cH:13]2)[cH:14][cH:15]1>>[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][n:9][cH:10][n:11]3[cH:12][cH:13]2)[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"CCO[CH:10](OCC)OCC.[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]([NH:8][NH2:9])[n:11][cH:12][cH:13]2)[cH:14][cH:15]1>>[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][n:9][cH:10][n:11]3[cH:12][cH:13]2)[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_8c777d4f1e23787892dd9d9f",
"reactionHash": "a8dc0b9af1bc31c04a0d1670b4f74e29364e6da978b5ddc6f8172869f1b4846f"
},
"children": [
{
"id": "16678",
"routeId": "sa_c37614a5e48e0b179b445c06",
"moleculeId": "sa_dc98236d967ab0cdbd0fcd04",
"parentId": "16677",
"isLeaf": true,
"molecule": {
"id": "sa_dc98236d967ab0cdbd0fcd04",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"smiles": "CCOC(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16679",
"routeId": "sa_c37614a5e48e0b179b445c06",
"moleculeId": "sa_31517e2bc7eee60b80c7ec31",
"parentId": "16677",
"isLeaf": false,
"molecule": {
"id": "sa_31517e2bc7eee60b80c7ec31",
"inchikey": "RTGKHAYBBWFHKK-UHFFFAOYSA-N",
"smiles": "NNc1cc(-c2ccccn2)ccn1"
},
"smiles": "NNc1cc(-c2ccccn2)ccn1",
"reactionStepId": "sa_2add5a19164c4988015f786b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04550166;;138511\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1.[NH2:1][NH2:2]>c1ccncc1>[NH2:1][NH:2][c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1.[NH2:1][NH2:2]>c1ccncc1>[NH2:1][NH:2][c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"}",
"reactionStep": {
"id": "sa_2add5a19164c4988015f786b",
"reactionHash": "eef4c14e88579596e97780b9275f1ebeaf50d4ad29990732ba2d457496f00331"
},
"children": [
{
"id": "16680",
"routeId": "sa_c37614a5e48e0b179b445c06",
"moleculeId": "sa_45beb33ae6f0c7cd55ad1f3b",
"parentId": "16679",
"isLeaf": true,
"molecule": {
"id": "sa_45beb33ae6f0c7cd55ad1f3b",
"inchikey": "NOCHWFIBGJHUFF-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccn2)ccn1"
},
"smiles": "Clc1cc(-c2ccccn2)ccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16681",
"routeId": "sa_c37614a5e48e0b179b445c06",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "16679",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}