Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1
InChiKey
YIGKSDNJFFNBPB-UHFFFAOYSA-N
Route Signature
2b420d58c02854721cce4399e82b04c12cecbf30bf5c368b1dad6f5222d90b35
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c60a9d5a54f5041aa9298855",
"signature": "2b420d58c02854721cce4399e82b04c12cecbf30bf5c368b1dad6f5222d90b35",
"contentHash": "4d1d826f827b93d80625cdc74f01a89f5d685275b29e9ed0f356592ad8534d0b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_42f5a64bee85eb53b73d3b7b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07978",
"moleculeId": "sa_2bd39fd20922feabea04a85d",
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2bd39fd20922feabea04a85d",
"inchikey": "YIGKSDNJFFNBPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16321",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_2bd39fd20922feabea04a85d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2bd39fd20922feabea04a85d",
"inchikey": "YIGKSDNJFFNBPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1"
},
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1",
"reactionStepId": "sa_502a79c581ef1697e58b7635",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060084679A1;0190;343041\",\"rsmi\":\"O[CH2:13][CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:22][c:23]2[cH:24][cH:25]1>C1CCOC1.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]3)[cH:22][c:23]2[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"O[CH2:13][CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:22][c:23]2[cH:24][cH:25]1>C1CCOC1.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]3)[cH:22][c:23]2[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_502a79c581ef1697e58b7635",
"reactionHash": "8a92ee4327381c4ce3e9d838ed2ae2a6871028bbb5ac57aa560c03d3cc649c28"
},
"children": [
{
"id": "16322",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_0492aef72f9008a15438c075",
"parentId": "16321",
"isLeaf": false,
"molecule": {
"id": "sa_0492aef72f9008a15438c075",
"inchikey": "GQHGGMDTSDNMEN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(O)ccc2n1"
},
"smiles": "CCOC(=O)c1ccc2cc(O)ccc2n1",
"reactionStepId": "sa_ee985c5b80d1c579a0f4af17",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060084679A1;0180;343038\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_ee985c5b80d1c579a0f4af17",
"reactionHash": "faf3fb7fd5d6e8e13979462e51cb80eba8b59ce0307b5d0a3a234c84054a646a"
},
"children": [
{
"id": "16323",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_7e83b0f10a4968e629ac49cd",
"parentId": "16322",
"isLeaf": false,
"molecule": {
"id": "sa_7e83b0f10a4968e629ac49cd",
"inchikey": "KVQARDYXZJGMFU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2cc(O)ccc2n1"
},
"smiles": "O=C(O)c1ccc2cc(O)ccc2n1",
"reactionStepId": "sa_5dc96b579eff1a6c88d9db9d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060084679A1;0178;343037\",\"rsmi\":\"C[O:10][c:9]1[cH:8][cH:7][c:6]2[n:5][c:4]([C:2](=[O:1])[OH:3])[cH:14][cH:13][c:12]2[cH:11]1>Br.Cl.O.N.O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([OH:10])[cH:11][c:12]2[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"C[O:10][c:9]1[cH:8][cH:7][c:6]2[n:5][c:4]([C:2](=[O:1])[OH:3])[cH:14][cH:13][c:12]2[cH:11]1>Br.Cl.O.N.O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([OH:10])[cH:11][c:12]2[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_5dc96b579eff1a6c88d9db9d",
"reactionHash": "537a96f434e30f9dcd7d42268c90e9b69b543a272a5efbb785aa46a408c22d81"
},
"children": [
{
"id": "16324",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_c162b10dc1886f4a333e3ea5",
"parentId": "16323",
"isLeaf": true,
"molecule": {
"id": "sa_c162b10dc1886f4a333e3ea5",
"inchikey": "YXPYIZUQEDQMPS-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(C(=O)O)ccc2c1"
},
"smiles": "COc1ccc2nc(C(=O)O)ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16325",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "16322",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16326",
"routeId": "sa_c60a9d5a54f5041aa9298855",
"moleculeId": "sa_6715fbb1eaf415c6a2d78526",
"parentId": "16321",
"isLeaf": true,
"molecule": {
"id": "sa_6715fbb1eaf415c6a2d78526",
"inchikey": "PLRXAFVBCHEMGD-UHFFFAOYSA-N",
"smiles": "OCCCN1CCCCC1"
},
"smiles": "OCCCN1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}