Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O
InChiKey
HWIWKIXXLQZBBD-UHFFFAOYSA-N
Route Signature
0e60bc0745339378bc4b59bad63ebe01487fcac7665bd794664b0c7b7d598f2c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d570191a6ba226977b6c29c4",
"signature": "0e60bc0745339378bc4b59bad63ebe01487fcac7665bd794664b0c7b7d598f2c",
"contentHash": "cd913a53a07ebd76ca56dd255c9057e5c42b9b45238081afccf04cd2c2a52428",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_813927671e04f65b65ab7dff",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09020",
"moleculeId": "sa_d72970475a020be345f1d9c6",
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d72970475a020be345f1d9c6",
"inchikey": "HWIWKIXXLQZBBD-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8799",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_d72970475a020be345f1d9c6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d72970475a020be345f1d9c6",
"inchikey": "HWIWKIXXLQZBBD-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O"
},
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O",
"reactionStepId": "sa_d1ed5443e91b7a0b2412f6ee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070004761A1;0326;419833\",\"rsmi\":\"O=[CH:9][c:10]1[cH:11][cH:12][n:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]12.[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:21][c:22]1[NH2:23]>CO>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][N:8]=[CH:9][c:10]2[cH:11][cH:12][n:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]23)[n:21][c:22]1[NH2:23]\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:10]1[cH:11][cH:12][n:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]12.[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:21][c:22]1[NH2:23]>CO>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][N:8]=[CH:9][c:10]2[cH:11][cH:12][n:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]23)[n:21][c:22]1[NH2:23]\"}",
"reactionStep": {
"id": "sa_d1ed5443e91b7a0b2412f6ee",
"reactionHash": "cbb0b60b768559e4aecc091f60852f95eab688f10977543b2013f2c08fe25ed8"
},
"children": [
{
"id": "8800",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_e46f65199f7565076ddabab9",
"parentId": "8799",
"isLeaf": true,
"molecule": {
"id": "sa_e46f65199f7565076ddabab9",
"inchikey": "CBKMCVSSHQYURY-UHFFFAOYSA-N",
"smiles": "O=Cc1ccnc2ccc(Cl)cc12"
},
"smiles": "O=Cc1ccnc2ccc(Cl)cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8801",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_b9596a65bea60104bf2ae9c6",
"parentId": "8799",
"isLeaf": false,
"molecule": {
"id": "sa_b9596a65bea60104bf2ae9c6",
"inchikey": "ZXXATOBUKOTTFW-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN)cc1=O"
},
"smiles": "Cn1c(N)nc(NN)cc1=O",
"reactionStepId": "sa_d0d01e7e9ff5718aedcb671f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070004761A1;0325;419832\",\"rsmi\":\"Cl[c:6]1[cH:5][c:3](=[O:4])[n:2]([CH3:1])[c:10]([NH2:11])[n:9]1.[NH2:7][NH2:8]>CCO.O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:9][c:10]1[NH2:11]\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[cH:5][c:3](=[O:4])[n:2]([CH3:1])[c:10]([NH2:11])[n:9]1.[NH2:7][NH2:8]>CCO.O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:9][c:10]1[NH2:11]\"}",
"reactionStep": {
"id": "sa_d0d01e7e9ff5718aedcb671f",
"reactionHash": "44155d9bea4ea5543ff1937d7f564e4bceec389306f8fa6ea509266484c8904a"
},
"children": [
{
"id": "8802",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "8801",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8803",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_e5bc6a05de7d8ace1adf9df7",
"parentId": "8801",
"isLeaf": false,
"molecule": {
"id": "sa_e5bc6a05de7d8ace1adf9df7",
"inchikey": "QMMJHXCWJBYQNP-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(Cl)cc1=O"
},
"smiles": "Cn1c(N)nc(Cl)cc1=O",
"reactionStepId": "sa_77396ff245d66af2129e04f1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070004761A1;0324;419831\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]>CCO.[Na+].O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]\"},\"mapped_reaction_smiles\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]>CCO.[Na+].O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]\"}",
"reactionStep": {
"id": "sa_77396ff245d66af2129e04f1",
"reactionHash": "0220739bc12b28c6a5d2c260d0f2fa542a314a33c2536bb443a0fa90c0eacab2"
},
"children": [
{
"id": "8804",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8803",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8805",
"routeId": "sa_d570191a6ba226977b6c29c4",
"moleculeId": "sa_0c30ed7faec2b79d6ad5814a",
"parentId": "8803",
"isLeaf": true,
"molecule": {
"id": "sa_0c30ed7faec2b79d6ad5814a",
"inchikey": "VBWACOJLJYUFKJ-UHFFFAOYSA-N",
"smiles": "Nc1nc(O)cc(Cl)n1"
},
"smiles": "Nc1nc(Cl)cc(=O)[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}