Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChiKey
ZTLPMYFAELUOEE-UHFFFAOYSA-N
Route Content Hash
b4af300d8fa3cd449942c8a2941954a3e345e9f3c41ceb1ff6b97bdb11edcbe8
Route Signature
4fffa242490a9349d60a920b8b33faaa3fd985843d66b3b1b5c7bbf7140af1e5
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": "cmisc0a6g01317qddscxyw31m",
"signature": "4fffa242490a9349d60a920b8b33faaa3fd985843d66b3b1b5c7bbf7140af1e5",
"contentHash": "b4af300d8fa3cd449942c8a2941954a3e345e9f3c41ceb1ff6b97bdb11edcbe8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6g01307qdduaswvi5i",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09109",
"moleculeId": "ig6skysaxfixuj7562whgau9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ig6skysaxfixuj7562whgau9",
"inchikey": "ZTLPMYFAELUOEE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6g01327qddi78q12fw",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "ig6skysaxfixuj7562whgau9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142598A1;0183;364182\",\"rsmi\":\"c1ccc(C[NH:18][c:17]2[c:15]([CH3:16])[c:13]([CH3:14])[c:8]3[c:7]([c:19]2[CH3:20])[CH:6]([c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]2)[C:10]([CH3:11])([CH3:12])[O:9]3)cc1>C.CC(C)O.Cc1ccccc1.O.[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH2:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"}",
"molecule": {
"id": "ig6skysaxfixuj7562whgau9",
"inchikey": "ZTLPMYFAELUOEE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1"
},
"children": [
{
"id": "cmisc0a6g01337qddpqlghwz5",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "jmkbg0jv74urhdugf3bxfvcy",
"parentId": "cmisc0a6g01327qddi78q12fw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142598A1;0181;364181\",\"rsmi\":\"Br[c:17]1[c:15]([CH3:16])[c:13]([CH3:14])[c:8]2[c:7]([c:26]1[CH3:27])[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]1)[C:10]([CH3:11])([CH3:12])[O:9]2.[NH2:18][CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>CC(=O)O.CC(=O)O.CC(C)(C)O[Na].Cc1ccccc1.Cl.O.[Pd+2]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH:18][CH2:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[c:26]3[CH3:27])[O:9][C:10]2([CH3:11])[CH3:12])[cH:28][cH:29]1\"}",
"molecule": {
"id": "jmkbg0jv74urhdugf3bxfvcy",
"inchikey": "SDGGQPONBAPLTQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(NCc4ccccc4)c(C)c(C)c3OC2(C)C)cc1"
},
"children": [
{
"id": "cmisc0a6g01347qddtfguq81k",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "f4u0h0w8j5cwls4iydvuair3",
"parentId": "cmisc0a6g01337qddpqlghwz5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060142598A1;0179;364180\",\"rsmi\":\"Br[Br:18].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[cH:17][c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1>CC#N.CC(=O)O.O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([Br:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"}",
"molecule": {
"id": "f4u0h0w8j5cwls4iydvuair3",
"inchikey": "XFZKRMJTOGQXOF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(Br)c(C)c(C)c3OC2(C)C)cc1"
},
"children": [
{
"id": "cmisc0a6h01367qdd98yu6ph9",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0a6g01347qddtfguq81k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0a6h01377qddsfnh9yxf",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "wp3eot49rkvyz3b61mvacqqi",
"parentId": "cmisc0a6g01347qddtfguq81k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wp3eot49rkvyz3b61mvacqqi",
"inchikey": "LWTJKYLZMBZIJB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)cc(C)c(C)c3OC2(C)C)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0a6h01357qdda03wms8h",
"routeId": "cmisc0a6g01317qddscxyw31m",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0a6g01337qddpqlghwz5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
}
]
}
}