Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]nc(-c2ccc(F)cc2)cc1O
InChiKey
SIWCPGRBXFSSCH-UHFFFAOYSA-N
Route Signature
8a15f9a2829f23a7692027039ffd68ee8bf50cb1e68ec587844e1c557f1cf4ce
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5n00zy7qddkown1eme",
"signature": "8a15f9a2829f23a7692027039ffd68ee8bf50cb1e68ec587844e1c557f1cf4ce",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5n00zx7qdddwcpyt3b",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08996",
"moleculeId": "t1rztm1dpmg8uninlbpyk3x3",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t1rztm1dpmg8uninlbpyk3x3",
"inchikey": "SIWCPGRBXFSSCH-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5o00zz7qddmv105cby",
"routeId": "cmisc0a5n00zy7qddkown1eme",
"moleculeId": "t1rztm1dpmg8uninlbpyk3x3",
"parentId": null,
"reactionStepId": "nb3n9mr0m94yh64j4l6amn3k",
"isLeaf": false,
"molecule": {
"id": "t1rztm1dpmg8uninlbpyk3x3",
"inchikey": "SIWCPGRBXFSSCH-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(-c2ccc(F)cc2)cc1O"
},
"reactionStep": {
"id": "nb3n9mr0m94yh64j4l6amn3k",
"reactionHash": "0a8a1823da56c7197df67810b1df29b483030eacacbc7f5bae82584c0def3d2f",
"template": null,
"metadata": "{\"ID\":\"US20150232454A1;0321;1739457\",\"rsmi\":\"C[O:15][c:14]1[c:2](=[O:1])[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13]1>BrB(Br)Br.ClCCl.ClCCl>[O:1]=[c:2]1[nH:3][n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[cH:13][c:14]1[OH:15]\"}"
},
"children": [
{
"id": "cmisc0a5o01007qddvj3aiocv",
"routeId": "cmisc0a5n00zy7qddkown1eme",
"moleculeId": "yor8lr450hc49km31lm6vnsd",
"parentId": "cmisc0a5o00zz7qddmv105cby",
"reactionStepId": "k227xbqftqylml5hjs7v1xyr",
"isLeaf": false,
"molecule": {
"id": "yor8lr450hc49km31lm6vnsd",
"inchikey": "ATJBYFHJUBTTFI-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ccc(F)cc2)n[nH]c1=O"
},
"reactionStep": {
"id": "k227xbqftqylml5hjs7v1xyr",
"reactionHash": "e28398173556f4a10815c1eff8d1ab70554b3bfa6857f1a14fd5e8303b908942",
"template": null,
"metadata": "{\"ID\":\"US20150232454A1;0327;1739459\",\"rsmi\":\"C[O:16][c:15]1[c:3]([O:2][CH3:1])[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][n:14]1>C1COCCO1.CCOC(C)=O.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[n:13][nH:14][c:15]1=[O:16]\"}"
},
"children": [
{
"id": "cmisc0a5o01017qddh4nz471l",
"routeId": "cmisc0a5n00zy7qddkown1eme",
"moleculeId": "thhuy080lg1f9pi2dbwuaja5",
"parentId": "cmisc0a5o01007qddvj3aiocv",
"reactionStepId": "n0ny1rmlaj49nfia2z22v5ve",
"isLeaf": false,
"molecule": {
"id": "thhuy080lg1f9pi2dbwuaja5",
"inchikey": "NVPJINHGJYGADT-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2ccc(F)cc2)nnc1OC"
},
"reactionStep": {
"id": "n0ny1rmlaj49nfia2z22v5ve",
"reactionHash": "e72dcafb936d15f5724750390c9c8a933b383b3d257aad3360cdc8f5476a20cd",
"template": null,
"metadata": "{\"ID\":\"US20150232454A1;0325;1739458\",\"rsmi\":\"Cl[c:9]1[n:8][n:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:17]1.OB(O)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[n:7][n:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0a5o01027qddkup7577x",
"routeId": "cmisc0a5n00zy7qddkown1eme",
"moleculeId": "tosdwz6tz4m8beigkrpfzcdq",
"parentId": "cmisc0a5o01017qddh4nz471l",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tosdwz6tz4m8beigkrpfzcdq",
"inchikey": "VJOQNYZNXHLAPW-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nnc1OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5o01037qdd4gi7lj9d",
"routeId": "cmisc0a5n00zy7qddkown1eme",
"moleculeId": "nzvrkri3jr4co61dzdsds2jd",
"parentId": "cmisc0a5o01017qddh4nz471l",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nzvrkri3jr4co61dzdsds2jd",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}