Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C(=O)c1cc(Oc2ccc(OC)cc2)c(Cl)cc1F
InChiKey
DPFZVXXWEPIMFG-UHFFFAOYSA-N
Route Content Hash
f90b38ef23b86fa23faf42fd5bdb36e3e6326e803f3aaa67651f5075441de808
Route Signature
8b02a93dac5f7f5a2e642546e9eb8a20b7c94b27172d50afe774f2a48c64c78c
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aoc02xq7qdde5lgbkda",
"signature": "8b02a93dac5f7f5a2e642546e9eb8a20b7c94b27172d50afe774f2a48c64c78c",
"contentHash": "f90b38ef23b86fa23faf42fd5bdb36e3e6326e803f3aaa67651f5075441de808",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aob02xp7qdd9w3fhgeq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00478",
"moleculeId": "d7rdtdsgq2uxscx5bxvjgb22",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d7rdtdsgq2uxscx5bxvjgb22",
"inchikey": "DPFZVXXWEPIMFG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)c1cc(Oc2ccc(OC)cc2)c(Cl)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aoc02xr7qddvqgadx6f",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "d7rdtdsgq2uxscx5bxvjgb22",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024110A1;0815;1828931\",\"rsmi\":\"Br[c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23]2)[cH:24]1.CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7]>C1CCOC1.CC(C)[Mg]Cl.Cl.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "d7rdtdsgq2uxscx5bxvjgb22",
"inchikey": "DPFZVXXWEPIMFG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)c1cc(Oc2ccc(OC)cc2)c(Cl)cc1F"
},
"children": [
{
"id": "cmisc0aoc02xs7qddzfseo0uj",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisc0aoc02xr7qddvqgadx6f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"children": []
},
{
"id": "cmisc0aoc02xt7qdduw6qminy",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "irv7zb15167j2q4jqkfd2p10",
"parentId": "cmisc0aoc02xr7qddvqgadx6f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024110A1;0813;1828930\",\"rsmi\":\"N[c:15]1[c:8]([O:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]2)[cH:9][c:10]([Br:11])[c:12]([F:13])[cH:14]1.[Cu][Cl:16]>CC#N.CC(C)CCON=O.Cl.Cl[Cu]Cl.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Br:11])[c:12]([F:13])[cH:14][c:15]2[Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "irv7zb15167j2q4jqkfd2p10",
"inchikey": "XTEYDYWRVNGJOE-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2cc(Br)c(F)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc0aod02xu7qddzqyu0wmc",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "znr3bh7uwf36aau74dlsdq1v",
"parentId": "cmisc0aoc02xt7qdduw6qminy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024110A1;0812;1828929\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[c:8]([O:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]2)[cH:16][c:14]([Br:15])[c:12]([F:13])[cH:11]1>CC(=O)O.CCOC(C)=O.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[c:9]([NH2:10])[cH:11][c:12]([F:13])[c:14]([Br:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "znr3bh7uwf36aau74dlsdq1v",
"inchikey": "KQYDTRFAOGSVNB-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2cc(Br)c(F)cc2N)cc1"
},
"children": [
{
"id": "cmisc0aod02xw7qddyccgif3z",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "azce2igpktw2787hb8n9qvdt",
"parentId": "cmisc0aod02xu7qddzqyu0wmc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024110A1;0811;1828928\",\"rsmi\":\"F[c:8]1[cH:9][c:10]([Br:11])[c:12]([F:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:19][cH:20]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Br:11])[c:12]([F:13])[cH:14][c:15]2[N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "azce2igpktw2787hb8n9qvdt",
"inchikey": "NGKVXOIJRSAXEW-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2cc(Br)c(F)cc2[N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc0aod02xx7qdduh0npr9f",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "rdov438hqde45295tj3f8ydf",
"parentId": "cmisc0aod02xw7qddyccgif3z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rdov438hqde45295tj3f8ydf",
"inchikey": "NWVVVBRKAWDGAB-UHFFFAOYSA-N",
"smiles": "COc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc0aod02xy7qdd8143q0ig",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "kq280wmm1dm7w43fffql37t0",
"parentId": "cmisc0aod02xw7qddyccgif3z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024110A1;0810;1828927\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[cH:5][c:6]([F:7])[c:8]([Br:9])[cH:10][c:11]1[F:12]>CC(Cl)Cl.O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([Br:9])[cH:10][c:11]1[F:12]\"}",
"molecule": {
"id": "kq280wmm1dm7w43fffql37t0",
"inchikey": "GJFYMYJYPARISZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)c(Br)cc1F"
},
"children": [
{
"id": "cmisc0aod02xz7qdd0btn77r5",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "opidq3tmfron5f7nn9aipnkl",
"parentId": "cmisc0aod02xy7qdd8143q0ig",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "opidq3tmfron5f7nn9aipnkl",
"inchikey": "XCRCSPKQEDMVBO-UHFFFAOYSA-N",
"smiles": "Fc1ccc(F)c(Br)c1"
},
"children": []
},
{
"id": "cmisc0aod02y07qddg2bxki0e",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0aod02xy7qdd8143q0ig",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aod02xv7qddjdmx2yg9",
"routeId": "cmisc0aoc02xq7qdde5lgbkda",
"moleculeId": "e8cfpnfqkuvcs4qbsaqhnuxx",
"parentId": "cmisc0aoc02xt7qdduw6qminy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e8cfpnfqkuvcs4qbsaqhnuxx",
"inchikey": "OXBLHERUFWYNTN-UHFFFAOYSA-M",
"smiles": "[Cl][Cu]"
},
"children": []
}
]
}
]
}
}