Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2
InChiKey
WRYINVDZYQMALU-UHFFFAOYSA-N
Route Content Hash
6022aa5d044c72ba1b136c06b284be7b3c86e01c8377c7c2b02b4135955b601b
Route Signature
1a908808eee0b72436a892cb69e3e8375884123c9f9a0e3857b8d6938fda8206
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzv300rt19ddnxupu61o",
"signature": "1a908808eee0b72436a892cb69e3e8375884123c9f9a0e3857b8d6938fda8206",
"contentHash": "6022aa5d044c72ba1b136c06b284be7b3c86e01c8377c7c2b02b4135955b601b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctq00i1a8ddldwnyb36",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06272",
"moleculeId": "g8f3kwcoi493a0k0kkg019wj",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g8f3kwcoi493a0k0kkg019wj",
"inchikey": "WRYINVDZYQMALU-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzv300ru19dd3v4pcala",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "g8f3kwcoi493a0k0kkg019wj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020049242A1;0178;22013\",\"rsmi\":\"CC[O:9][C:7]([c:6]1[c:5]2[c:4]([c:3]([S:2][CH3:1])[s:10]1)-[c:14]1[c:13]([s:18][c:16]([CH3:17])[n:15]1)[CH2:12][CH2:11]2)=[O:8]>C1CCOC1.CCO.O.[Na+].O>[CH3:1][S:2][c:3]1[c:4]2[c:5]([c:6]([C:7](=[O:8])[OH:9])[s:10]1)[CH2:11][CH2:12][c:13]1[c:14]-2[n:15][c:16]([CH3:17])[s:18]1\"}",
"molecule": {
"id": "g8f3kwcoi493a0k0kkg019wj",
"inchikey": "WRYINVDZYQMALU-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2"
},
"children": [
{
"id": "cmisbzzv400rv19dd37wcmgtj",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "kru3dh8rkdij1u85jvig5o3b",
"parentId": "cmisbzzv300ru19dd3v4pcala",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020049242A1;0165;22007\",\"rsmi\":\"O=[C:11]1[CH:10](Br)[CH2:9][CH2:8][c:7]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:20][c:17]([S:18][CH3:19])[c:16]21.[NH2:12][C:13]([CH3:14])=[S:15]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:16]([c:17]([S:18][CH3:19])[s:20]1)-[c:11]1[c:10]([s:15][c:13]([CH3:14])[n:12]1)[CH2:9][CH2:8]2\"}",
"molecule": {
"id": "kru3dh8rkdij1u85jvig5o3b",
"inchikey": "FGGPPJRAUVMUDX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCc1sc(C)nc1-2"
},
"children": [
{
"id": "cmisbzzv400rw19dduysyp3sr",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "ggr7q4sxskowo2xfjhmlw57p",
"parentId": "cmisbzzv400rv19dd37wcmgtj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggr7q4sxskowo2xfjhmlw57p",
"inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N",
"smiles": "CC(=N)S"
},
"children": []
},
{
"id": "cmisbzzv400rx19ddkgo322nt",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "k4n568y91grh1l0fc74c4xcx",
"parentId": "cmisbzzv400rv19dd37wcmgtj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020049242A1;0154;22002\",\"rsmi\":\"Br[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH2:10][CH2:9][CH2:8]2>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH:10]([Br:11])[CH2:9][CH2:8]2\"}",
"molecule": {
"id": "k4n568y91grh1l0fc74c4xcx",
"inchikey": "AIDQSXDEJSFUPR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O"
},
"children": [
{
"id": "cmisbzzv400ry19dd6o7nr36i",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzzv400rx19ddkgo322nt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisbzzv400rz19ddvcykpczs",
"routeId": "cmisbzzv300rt19ddnxupu61o",
"moleculeId": "wkyhoubk12nach8hpfdvca7r",
"parentId": "cmisbzzv400rx19ddkgo322nt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wkyhoubk12nach8hpfdvca7r",
"inchikey": "BHVLZDJJLSBOHJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCCC2=O"
},
"children": []
}
]
}
]
}
]
}
}