Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1[nH]c(-c2cccnc2)nc1Cl
InChiKey
YUDGQUHRQNXGMQ-UHFFFAOYSA-N
Route Content Hash
8472d5c8c745d16db668c6eef343057c60d20a2983bb89f906881af506637f30
Route Signature
3fd4d76c113ea8a68d77677e3f0088715205c15b4a20da3e8b0586ba7dddfb27
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yf00ah7qdd9kybw2zu",
"signature": "3fd4d76c113ea8a68d77677e3f0088715205c15b4a20da3e8b0586ba7dddfb27",
"contentHash": "8472d5c8c745d16db668c6eef343057c60d20a2983bb89f906881af506637f30",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yf00ag7qdddv3tpqio",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09316",
"moleculeId": "s8d9etgtne8lhh3khp5kte9b",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s8d9etgtne8lhh3khp5kte9b",
"inchikey": "YUDGQUHRQNXGMQ-UHFFFAOYSA-N",
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yg00ai7qdd44jbacyu",
"routeId": "cmisc09yf00ah7qdd9kybw2zu",
"moleculeId": "s8d9etgtne8lhh3khp5kte9b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150284358A1;0148;1763131\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"}",
"molecule": {
"id": "s8d9etgtne8lhh3khp5kte9b",
"inchikey": "YUDGQUHRQNXGMQ-UHFFFAOYSA-N",
"smiles": "O=Cc1[nH]c(-c2cccnc2)nc1Cl"
},
"children": [
{
"id": "cmisc09yg00aj7qddzj0ealca",
"routeId": "cmisc09yf00ah7qdd9kybw2zu",
"moleculeId": "l43mbz8j2taiexzdf3qqfohk",
"parentId": "cmisc09yg00ai7qdd44jbacyu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150284358A1;0146;1763130\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:5].[OH:1][CH2:2][c:3]1[cH:4][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1>C1COCCO1.CCO.O.Cl.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][cH:13]2)[nH:14]1\"}",
"molecule": {
"id": "l43mbz8j2taiexzdf3qqfohk",
"inchikey": "RISJUKPIQCVVKE-UHFFFAOYSA-N",
"smiles": "OCc1[nH]c(-c2cccnc2)nc1Cl"
},
"children": [
{
"id": "cmisc09yg00ak7qddbsyk4tbz",
"routeId": "cmisc09yf00ah7qdd9kybw2zu",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc09yg00aj7qddzj0ealca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
},
{
"id": "cmisc09yg00al7qddo3pnis18",
"routeId": "cmisc09yf00ah7qdd9kybw2zu",
"moleculeId": "gtipg9pmy3mju1o7a2f3npeu",
"parentId": "cmisc09yg00aj7qddzj0ealca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gtipg9pmy3mju1o7a2f3npeu",
"inchikey": "ZQUHCDVHEIWISM-UHFFFAOYSA-N",
"smiles": "OCc1cnc(-c2cccnc2)[nH]1"
},
"children": []
}
]
}
]
}
}