Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)Cc1ccc(N)c(N)c1
InChiKey
CRPZLUROFHRTGC-UHFFFAOYSA-N
Route Signature
4901150c878101fda2dcac0365a4afef6b58181aaa08cd2de50c221b38c284c9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_18f6f9daed8eca7b741646cf",
"signature": "4901150c878101fda2dcac0365a4afef6b58181aaa08cd2de50c221b38c284c9",
"contentHash": "bcc944eb450cb7b2e2c081b92cd3209dbd8953a70202e56254b8dc07b7c8cae7",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_636f18e6098be2a1f9d5fea3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08560",
"moleculeId": "sa_2b038da4679da060a3d27657",
"smiles": "NC(=O)Cc1ccc(N)c(N)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2b038da4679da060a3d27657",
"inchikey": "CRPZLUROFHRTGC-UHFFFAOYSA-N",
"smiles": "NC(=O)Cc1ccc(N)c(N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16440",
"routeId": "sa_18f6f9daed8eca7b741646cf",
"moleculeId": "sa_2b038da4679da060a3d27657",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2b038da4679da060a3d27657",
"inchikey": "CRPZLUROFHRTGC-UHFFFAOYSA-N",
"smiles": "NC(=O)Cc1ccc(N)c(N)c1"
},
"smiles": "NC(=O)Cc1ccc(N)c(N)c1",
"reactionStepId": "sa_47a4424aba2f54c442acd9e6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04463173;;122177\",\"rsmi\":\"[N:1]#[C:2][CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1.[OH2:3]>O=S(=O)(O)O.[Na+].O>[NH2:1][C:2](=[O:3])[CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1.[OH2:3]>O=S(=O)(O)O.[Na+].O>[NH2:1][C:2](=[O:3])[CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_47a4424aba2f54c442acd9e6",
"reactionHash": "8604b28a411b9190d0617b4f75c616a1898eb73308414d18101481f990e78672"
},
"children": [
{
"id": "16441",
"routeId": "sa_18f6f9daed8eca7b741646cf",
"moleculeId": "sa_775935d1a7847c2eb42a2768",
"parentId": "16440",
"isLeaf": false,
"molecule": {
"id": "sa_775935d1a7847c2eb42a2768",
"inchikey": "SDYBYNIJLWRVTP-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(N)c(N)c1"
},
"smiles": "N#CCc1ccc(N)c(N)c1",
"reactionStepId": "sa_3d33d7248da7db0e089a0850",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04463173;;122176\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([CH2:3][C:2]#[N:1])[cH:11][cH:10][c:8]1[NH2:9]>CCO.[Pd]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([NH2:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([CH2:3][C:2]#[N:1])[cH:11][cH:10][c:8]1[NH2:9]>CCO.[Pd]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([NH2:9])[cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_3d33d7248da7db0e089a0850",
"reactionHash": "a6fb0476ee3a33c492fb34e15ae5ef8ce53606fc1ff10b4003789761dcd77be1"
},
"children": [
{
"id": "16442",
"routeId": "sa_18f6f9daed8eca7b741646cf",
"moleculeId": "sa_ffc71325f8baac90bbe17ccf",
"parentId": "16441",
"isLeaf": true,
"molecule": {
"id": "sa_ffc71325f8baac90bbe17ccf",
"inchikey": "GGNLMWPHWILCLH-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(N)c([N+](=O)[O-])c1"
},
"smiles": "N#CCc1ccc(N)c([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16443",
"routeId": "sa_18f6f9daed8eca7b741646cf",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "16440",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}