Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O
InChiKey
MNRILDBPJABFON-UHFFFAOYSA-N
Route Signature
1699f7c4e15bfa480c6150e189f20256cc2ccc0fd8439d4dd87d077952cdf069
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c05f35ebb1b483288a167c9d",
"signature": "1699f7c4e15bfa480c6150e189f20256cc2ccc0fd8439d4dd87d077952cdf069",
"contentHash": "a193db762a8a0d16e37afcd642378becef154b5d6f047c99e9fad0da9e0365f3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a69a34567c48b039948eb00d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06838",
"moleculeId": "sa_93f75a6172f9127de4d9ad0a",
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_93f75a6172f9127de4d9ad0a",
"inchikey": "MNRILDBPJABFON-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16054",
"routeId": "sa_c05f35ebb1b483288a167c9d",
"moleculeId": "sa_93f75a6172f9127de4d9ad0a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_93f75a6172f9127de4d9ad0a",
"inchikey": "MNRILDBPJABFON-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O"
},
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O",
"reactionStepId": "sa_e762bf9cf5edf2fb9aacba85",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140336383A1;0517;1612628\",\"rsmi\":\"CC[O:15][C:13]([CH2:12][N:11]=[C:9]=[O:10])=[O:14].[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:16](=[O:17])[N:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[C:23]1=[O:24]>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]([C:9](=[O:10])[NH:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]([OH:17])[n:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[c:23]1=[O:24]\"},\"mapped_reaction_smiles\":\"CC[O:15][C:13]([CH2:12][N:11]=[C:9]=[O:10])=[O:14].[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:16](=[O:17])[N:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[C:23]1=[O:24]>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]([C:9](=[O:10])[NH:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]([OH:17])[n:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[c:23]1=[O:24]\"}",
"reactionStep": {
"id": "sa_e762bf9cf5edf2fb9aacba85",
"reactionHash": "1d7fd8c546bbfe97f96b620b3e1e736ae7632d263528c6d698bb18292b0630ad"
},
"children": [
{
"id": "16055",
"routeId": "sa_c05f35ebb1b483288a167c9d",
"moleculeId": "sa_5a67296076ee9d8f8ccc9aad",
"parentId": "16054",
"isLeaf": true,
"molecule": {
"id": "sa_5a67296076ee9d8f8ccc9aad",
"inchikey": "DUVOZUPPHBRJJO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN=C=O"
},
"smiles": "CCOC(=O)CN=C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16056",
"routeId": "sa_c05f35ebb1b483288a167c9d",
"moleculeId": "sa_cd01e15a5b3fba785777b5f0",
"parentId": "16054",
"isLeaf": false,
"molecule": {
"id": "sa_cd01e15a5b3fba785777b5f0",
"inchikey": "TZHJZSFHOAMFBG-UHFFFAOYSA-N",
"smiles": "CC(C)CN1C(=O)CC(=O)N(CC(C)C)C1=O"
},
"smiles": "CC(C)CN1C(=O)CC(=O)N(CC(C)C)C1=O",
"reactionStepId": "sa_ff76deb72f31aa331051d9ef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140336383A1;0516;1612627\",\"rsmi\":\"Cl[C:6](=[O:7])[CH2:8][C:9](Cl)=[O:10].[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][C:16]([NH:11][CH2:12][CH:13]([CH3:14])[CH3:15])=[O:17]>ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:9](=[O:10])[N:11]([CH2:12][CH:13]([CH3:14])[CH3:15])[C:16]1=[O:17]\"},\"mapped_reaction_smiles\":\"Cl[C:6](=[O:7])[CH2:8][C:9](Cl)=[O:10].[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][C:16]([NH:11][CH2:12][CH:13]([CH3:14])[CH3:15])=[O:17]>ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:9](=[O:10])[N:11]([CH2:12][CH:13]([CH3:14])[CH3:15])[C:16]1=[O:17]\"}",
"reactionStep": {
"id": "sa_ff76deb72f31aa331051d9ef",
"reactionHash": "a2cc1013d3202d8373e2446cff93a73af85694406df47fcbb0539f2009979433"
},
"children": [
{
"id": "16057",
"routeId": "sa_c05f35ebb1b483288a167c9d",
"moleculeId": "sa_08b50edb583fb018cae5114f",
"parentId": "16056",
"isLeaf": true,
"molecule": {
"id": "sa_08b50edb583fb018cae5114f",
"inchikey": "IFIDZFJWVZBCCV-UHFFFAOYSA-N",
"smiles": "CC(C)CNC(=O)NCC(C)C"
},
"smiles": "CC(C)CNC(=O)NCC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16058",
"routeId": "sa_c05f35ebb1b483288a167c9d",
"moleculeId": "sa_060bd1bb5423d37dc78f9ab6",
"parentId": "16056",
"isLeaf": true,
"molecule": {
"id": "sa_060bd1bb5423d37dc78f9ab6",
"inchikey": "SXYFKXOFMCIXQW-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CC(=O)Cl"
},
"smiles": "O=C(Cl)CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}