Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1
InChiKey
XNHSYAMWBFAFCW-UHFFFAOYSA-N
Route Signature
49ca71724d814346a21db4a2d9fad9f9a0b0d4c84a27e5f6545fd5ae0a47a63f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b6b63fdede7a255134ca4755",
"signature": "49ca71724d814346a21db4a2d9fad9f9a0b0d4c84a27e5f6545fd5ae0a47a63f",
"contentHash": "224a924d49b749612c574d7dc602d855b266a92489cda8ac447f4fe47c2e5060",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_891e3ae880a56c0f9e392103",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-02876",
"moleculeId": "sa_3fe403b603bc27b9322ace09",
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3fe403b603bc27b9322ace09",
"inchikey": "XNHSYAMWBFAFCW-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14911",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_3fe403b603bc27b9322ace09",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3fe403b603bc27b9322ace09",
"inchikey": "XNHSYAMWBFAFCW-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1"
},
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1",
"reactionStepId": "sa_d3fceca3ac6065c9a4481fa7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050131022A1;0144;258870\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:7][c:6]([N:4]([C:2]([CH3:1])=[O:3])[CH3:5])[cH:18][cH:17]1>[Pd]>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([NH2:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[N+:16]([O-])[c:15]1[c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:7][c:6]([N:4]([C:2]([CH3:1])=[O:3])[CH3:5])[cH:18][cH:17]1>[Pd]>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([NH2:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_d3fceca3ac6065c9a4481fa7",
"reactionHash": "cdfd5a7b3d13626e644e37593be854e444a39071fdf9a56495c778968c8baff8"
},
"children": [
{
"id": "14912",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_cb4502331bebbf4eef9e51a9",
"parentId": "14911",
"isLeaf": false,
"molecule": {
"id": "sa_cb4502331bebbf4eef9e51a9",
"inchikey": "HSRJEFSBJGHXAH-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc([N+](=O)[O-])c(N2CCCCC2)c1"
},
"smiles": "CC(=O)N(C)c1ccc([N+](=O)[O-])c(N2CCCCC2)c1",
"reactionStepId": "sa_39083f42ccf2358f4aed1e2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050131022A1;0143;258869\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCN(CC)CC.ClC(Cl)Cl.ClCCl>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCN(CC)CC.ClC(Cl)Cl.ClCCl>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_39083f42ccf2358f4aed1e2f",
"reactionHash": "307ea2aa3cf30739cc5b5f82a85c33d3571cea25cc13da548497c3dbe9e8b212"
},
"children": [
{
"id": "14913",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_bfac9be2bc5fd0524ca4454c",
"parentId": "14912",
"isLeaf": false,
"molecule": {
"id": "sa_bfac9be2bc5fd0524ca4454c",
"inchikey": "ALYLXLSFWAQBJO-UHFFFAOYSA-N",
"smiles": "CNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1"
},
"smiles": "CNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1",
"reactionStepId": "sa_1a2ba653782403162549f17f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050131022A1;0142;258868\",\"rsmi\":\"F[c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1.[CH3:1][NH2:2]>CO>[CH3:1][NH:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"F[c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1.[CH3:1][NH2:2]>CO>[CH3:1][NH:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_1a2ba653782403162549f17f",
"reactionHash": "de035ad99c97b4e74165ad83072a18c045f4317f9b67ce08507aad7e3bdcd718"
},
"children": [
{
"id": "14914",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "14913",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14915",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_3c32f9e2a2707a9ef81d96f9",
"parentId": "14913",
"isLeaf": false,
"molecule": {
"id": "sa_3c32f9e2a2707a9ef81d96f9",
"inchikey": "BWMFLDMFJWXGOC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1N1CCCCC1"
},
"smiles": "O=[N+]([O-])c1ccc(F)cc1N1CCCCC1",
"reactionStepId": "sa_6a1734b9678f3635974502af",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050131022A1;0118;258851\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][c:13]([F:14])[cH:12]1.[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CCO>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][c:13]([F:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][c:13]([F:14])[cH:12]1.[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CCO>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][c:13]([F:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_6a1734b9678f3635974502af",
"reactionHash": "64b524fd3ee8377b4e556323801472b4ba632f77a119b8b2b4dceffd9bf0b98d"
},
"children": [
{
"id": "14916",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_60b03dbd902de8f42159b182",
"parentId": "14915",
"isLeaf": true,
"molecule": {
"id": "sa_60b03dbd902de8f42159b182",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"smiles": "C1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14917",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_9b3869475d92724c48265494",
"parentId": "14915",
"isLeaf": true,
"molecule": {
"id": "sa_9b3869475d92724c48265494",
"inchikey": "RJXOVESYJFXCGI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1F"
},
"smiles": "O=[N+]([O-])c1ccc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14918",
"routeId": "sa_b6b63fdede7a255134ca4755",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "14912",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}