Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NNc1ccc(C(=O)N2CCOCC2)cn1
InChiKey
DHCHNBJAKQCESA-UHFFFAOYSA-N
Route Signature
6816d0d217cb845c63899a796667f035a1d76cdd7beef175a93883b516387430
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a29faff899ff98fb8f4a593f",
"signature": "6816d0d217cb845c63899a796667f035a1d76cdd7beef175a93883b516387430",
"contentHash": "cf9eb93f7cfd512af2251e864d00b3162e3dabda9585652a6985961514d1f5ae",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_33f19dc3dba3e938c4dcc878",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05207",
"moleculeId": "sa_f6d8dc9c4f05d14bcee9bb56",
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f6d8dc9c4f05d14bcee9bb56",
"inchikey": "DHCHNBJAKQCESA-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7577",
"routeId": "sa_a29faff899ff98fb8f4a593f",
"moleculeId": "sa_f6d8dc9c4f05d14bcee9bb56",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f6d8dc9c4f05d14bcee9bb56",
"inchikey": "DHCHNBJAKQCESA-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1"
},
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1",
"reactionStepId": "sa_b8e08fdb915efd70bf1f81a8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080014189A1;0277;536942\",\"rsmi\":\"Cl[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1.[NH2:1][NH2:2]>CCN(CC)CC.CCO>[NH2:1][NH:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1.[NH2:1][NH2:2]>CCN(CC)CC.CCO>[NH2:1][NH:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1\"}",
"reactionStep": {
"id": "sa_b8e08fdb915efd70bf1f81a8",
"reactionHash": "dff09ff99f9f05ecfd9974995820cd908d2050280f3891f72edd5967665c5a45"
},
"children": [
{
"id": "7578",
"routeId": "sa_a29faff899ff98fb8f4a593f",
"moleculeId": "sa_edee20ce62ee4c8450a52b4e",
"parentId": "7577",
"isLeaf": false,
"molecule": {
"id": "sa_edee20ce62ee4c8450a52b4e",
"inchikey": "FCXXBTYIFBFZML-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nc1)N1CCOCC1"
},
"smiles": "O=C(c1ccc(Cl)nc1)N1CCOCC1",
"reactionStepId": "sa_ee0e45471fd1cdf6abde62a5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080014189A1;0274;536941\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1.[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>CCN(CC)CC.ClCCl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1.[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>CCN(CC)CC.ClCCl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_ee0e45471fd1cdf6abde62a5",
"reactionHash": "5253dacc32be4f2359dfb341be4f690f385b1bc378288e317043e6e90579a562"
},
"children": [
{
"id": "7579",
"routeId": "sa_a29faff899ff98fb8f4a593f",
"moleculeId": "sa_5436b32477936025a84a1c3c",
"parentId": "7578",
"isLeaf": true,
"molecule": {
"id": "sa_5436b32477936025a84a1c3c",
"inchikey": "FMEBIWNKYZUWFV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(Cl)nc1"
},
"smiles": "O=C(Cl)c1ccc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7580",
"routeId": "sa_a29faff899ff98fb8f4a593f",
"moleculeId": "sa_39d71c291f7fdf13918cc969",
"parentId": "7578",
"isLeaf": true,
"molecule": {
"id": "sa_39d71c291f7fdf13918cc969",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"smiles": "C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7581",
"routeId": "sa_a29faff899ff98fb8f4a593f",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "7577",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}