Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1
InChiKey
UEPIEWVNFCRGEW-UHFFFAOYSA-N
Route Signature
b1715c26c215ca5e5c240b56d24e4ad3b8a58c23e586315c4ea4c42f21d80a96
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a8001917qdd3zl1naur",
"signature": "b1715c26c215ca5e5c240b56d24e4ad3b8a58c23e586315c4ea4c42f21d80a96",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7z01907qddg6fpgt2q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04260",
"moleculeId": "msm531oarp7vd8ktmrn5v6jp",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "msm531oarp7vd8ktmrn5v6jp",
"inchikey": "UEPIEWVNFCRGEW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a8001927qdde9gwua2e",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "msm531oarp7vd8ktmrn5v6jp",
"parentId": null,
"reactionStepId": "e5kc2hr9zk84qojcdv1mc5hk",
"isLeaf": false,
"molecule": {
"id": "msm531oarp7vd8ktmrn5v6jp",
"inchikey": "UEPIEWVNFCRGEW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1"
},
"reactionStep": {
"id": "e5kc2hr9zk84qojcdv1mc5hk",
"reactionHash": "e4083ba4396805f91f0a757ebd1922bb4679811c577d83afb0692c80ddda7a87",
"template": null,
"metadata": "{\"ID\":\"US05739333;;404151\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]1.[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][O:11][c:12]3[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]3)[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1\"}"
},
"children": [
{
"id": "cmisc0a8001937qddai1obbum",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "cwkf7yhk3ng0w3q2mm21a2ow",
"parentId": "cmisc0a8001927qdde9gwua2e",
"reactionStepId": "yzg087k764nzwdarshs609ga",
"isLeaf": false,
"molecule": {
"id": "cwkf7yhk3ng0w3q2mm21a2ow",
"inchikey": "VYBWOLREYOQAKW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCO)cc1"
},
"reactionStep": {
"id": "yzg087k764nzwdarshs609ga",
"reactionHash": "8cf8b751bd8c86aed47a7a10170b5cf159ed1505e9c092d6bdb50885c7cb5cdc",
"template": null,
"metadata": "{\"ID\":\"US05739333;;404150\",\"rsmi\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]2)[c:7]([NH2:8])[n:9][cH:10][n:11]1.[OH:13][CH2:14][CH2:15][OH:16]>Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([NH2:8])[n:9][cH:10][n:11][c:12]2[O:13][CH2:14][CH2:15][OH:16])[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0a8101957qdd8daudbib",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "oapun6tolaqisygyn69j3xqw",
"parentId": "cmisc0a8001937qddai1obbum",
"reactionStepId": "wzgmsmjrwdc81ag81sviduq3",
"isLeaf": false,
"molecule": {
"id": "oapun6tolaqisygyn69j3xqw",
"inchikey": "QTBQBRZUIZOXAV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2Cl)cc1"
},
"reactionStep": {
"id": "wzgmsmjrwdc81ag81sviduq3",
"reactionHash": "8a4f3b3367d3741d19d25268930cf7d655b1a1ba3eb602234b88e7c771dfd31e",
"template": null,
"metadata": "{\"ID\":\"US05739333;;404149\",\"rsmi\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)[c:7]([Cl:8])[n:9][cH:10][n:11]1.[NH3:13]>CCOCC.CO>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Cl:8])[n:9][cH:10][n:11][c:12]2[NH2:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc0a8101977qddwt37hgb9",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "wccj52ewjuxx2qo5tug8hmwm",
"parentId": "cmisc0a8101957qdd8daudbib",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wccj52ewjuxx2qo5tug8hmwm",
"inchikey": "XCIYCYPBRIGCOY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(Cl)ncnc2Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a8101987qdd3xooyfug",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0a8101957qdd8daudbib",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a8101967qddeo6mg1d0",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0a8001937qddai1obbum",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a8101947qddv0bsw5ue",
"routeId": "cmisc0a8001917qdd3zl1naur",
"moleculeId": "r14i6w6w26slf4z16j73phb8",
"parentId": "cmisc0a8001927qdde9gwua2e",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r14i6w6w26slf4z16j73phb8",
"inchikey": "XPGIBDJXEVAVTO-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)cn1"
},
"reactionStep": null,
"children": []
}
]
}
}