Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nnnc1C1CCNCC1
InChiKey
BMTDIQWEYQKVCR-UHFFFAOYSA-N
Route Signature
9ce788b09503fa3033dd342f65800c9202daf10787cc79d2628fcb6db5e0eefd
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f25558fa564760a1695208e1",
"signature": "9ce788b09503fa3033dd342f65800c9202daf10787cc79d2628fcb6db5e0eefd",
"contentHash": "156d0119118937bab1efd6c6f683af04b169014957e1619f0ab4c0f26a001603",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_6dcba413a0c92fee5b40acfe",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08897",
"moleculeId": "sa_9cab1399fec759c0e53ba1cb",
"smiles": "Cn1nnnc1C1CCNCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9cab1399fec759c0e53ba1cb",
"inchikey": "BMTDIQWEYQKVCR-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16487",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_9cab1399fec759c0e53ba1cb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9cab1399fec759c0e53ba1cb",
"inchikey": "BMTDIQWEYQKVCR-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCNCC1"
},
"smiles": "Cn1nnnc1C1CCNCC1",
"reactionStepId": "sa_815708248b6c3c177b6e90bd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08748435B2;0381;1467081\",\"rsmi\":\"c1ccc(C[N:10]2[CH2:9][CH2:8][CH:7]([c:6]3[n:2]([CH3:1])[n:3][n:4][n:5]3)[CH2:12][CH2:11]2)cc1>CCO.O.O.[Pd+2]>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[N:10]2[CH2:9][CH2:8][CH:7]([c:6]3[n:2]([CH3:1])[n:3][n:4][n:5]3)[CH2:12][CH2:11]2)cc1>CCO.O.O.[Pd+2]>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_815708248b6c3c177b6e90bd",
"reactionHash": "a21a45d994ed31c56e186ee1a27d3417c576be81235b9523ffdf5950c4f0454b"
},
"children": [
{
"id": "16488",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_1af08451b6c184d775883444",
"parentId": "16487",
"isLeaf": false,
"molecule": {
"id": "sa_1af08451b6c184d775883444",
"inchikey": "CKTRUVVRZBAHOY-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCN(Cc2ccccc2)CC1"
},
"smiles": "Cn1nnnc1C1CCN(Cc2ccccc2)CC1",
"reactionStepId": "sa_982429e839bdaafc3121b9a9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08748435B2;0379;1467080\",\"rsmi\":\"C[Si](C)(C)[N:5]=[N+:3]=[N-:4].O=[C:6]([NH:2][CH3:1])[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1>ClCCl.ClP(Cl)(Cl)(Cl)Cl>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[N:5]=[N+:3]=[N-:4].O=[C:6]([NH:2][CH3:1])[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1>ClCCl.ClP(Cl)(Cl)(Cl)Cl>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"reactionStep": {
"id": "sa_982429e839bdaafc3121b9a9",
"reactionHash": "db349841fc5c5045d8267df849fc8ff20c762ad147d710d10a1c5be50e56ad89"
},
"children": [
{
"id": "16489",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_69b1e9134f1f84ed18db434b",
"parentId": "16488",
"isLeaf": false,
"molecule": {
"id": "sa_69b1e9134f1f84ed18db434b",
"inchikey": "MKQRPOKJNOOUIN-UHFFFAOYSA-N",
"smiles": "CNC(=O)C1CCN(Cc2ccccc2)CC1"
},
"smiles": "CNC(=O)C1CCN(Cc2ccccc2)CC1",
"reactionStepId": "sa_989eeb1e708eab04da8c7f2e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08748435B2;0377;1467079\",\"rsmi\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][NH2:2]>C1CCOC1.CCN=C=NCCCN(C)C.CN(C)C=O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][NH2:2]>C1CCOC1.CCN=C=NCCCN(C)C.CN(C)C=O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"reactionStep": {
"id": "sa_989eeb1e708eab04da8c7f2e",
"reactionHash": "369d142a43aec1fb1d58fe240bfc8726fbf6d237a6ae3384fbd1163b54672039"
},
"children": [
{
"id": "16490",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "16489",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16491",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_90e43b31663f6ac93a9855f6",
"parentId": "16489",
"isLeaf": true,
"molecule": {
"id": "sa_90e43b31663f6ac93a9855f6",
"inchikey": "ZMVSVQMWFTZSJQ-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCN(Cc2ccccc2)CC1"
},
"smiles": "O=C(O)C1CCN(Cc2ccccc2)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16492",
"routeId": "sa_f25558fa564760a1695208e1",
"moleculeId": "sa_6e0a0183c522d9a9398df4a0",
"parentId": "16488",
"isLeaf": true,
"molecule": {
"id": "sa_6e0a0183c522d9a9398df4a0",
"inchikey": "SEDZOYHHAIAQIW-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)N=[N+]=[N-]"
},
"smiles": "C[Si](C)(C)N=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}