Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21
InChiKey
DUQQIPGTIPBTAV-UHFFFAOYSA-N
Route Signature
b7b7d702555a9240e65506aeca16cd7eab5c83412dc6ce6153e9cfd86238d718
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzy4013619dduijt6czu",
"signature": "b7b7d702555a9240e65506aeca16cd7eab5c83412dc6ce6153e9cfd86238d718",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzy4013519dd6bdss689",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05947",
"moleculeId": "h7fxkz577emhv4gv9tb0yi3j",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h7fxkz577emhv4gv9tb0yi3j",
"inchikey": "DUQQIPGTIPBTAV-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzy4013719ddqcjuxqmu",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "h7fxkz577emhv4gv9tb0yi3j",
"parentId": null,
"reactionStepId": "x6ol5q7l1lslat3uzpf0rpjw",
"isLeaf": false,
"molecule": {
"id": "h7fxkz577emhv4gv9tb0yi3j",
"inchikey": "DUQQIPGTIPBTAV-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21"
},
"reactionStep": {
"id": "x6ol5q7l1lslat3uzpf0rpjw",
"reactionHash": "b5912501a21e83b11312e4f83a29ed360937f2b0899035f63d561736d4243958",
"template": null,
"metadata": "{\"ID\":\"US20050234120A1;0165;292265\",\"rsmi\":\"CO[C:5](OC)([CH2:4][CH2:3][CH2:2][CH3:1])[O:6][CH3:7].[CH2:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21>>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]([O:6][CH3:7])=[C:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21\"}"
},
"children": [
{
"id": "cmisbzzy5013819ddyhoih09d",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "hgktqfxx0bf0fgeaacaz8gc5",
"parentId": "cmisbzzy4013719ddqcjuxqmu",
"reactionStepId": "js8jff8bif5hiy52ln9tfb7d",
"isLeaf": false,
"molecule": {
"id": "hgktqfxx0bf0fgeaacaz8gc5",
"inchikey": "OGDZTLONCPVKCE-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CC(=O)N2C(C)=O"
},
"reactionStep": {
"id": "js8jff8bif5hiy52ln9tfb7d",
"reactionHash": "575daf257925d7615831acd0fc4eaa061ff0f61bcb251a0c7b9055f5e3f21203",
"template": null,
"metadata": "{\"ID\":\"US20050234120A1;0137;292256\",\"rsmi\":\"CC(=O)O[C:14]([CH3:15])=[O:16].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[NH:13]2>>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[N:13]2[C:14]([CH3:15])=[O:16]\"}"
},
"children": [
{
"id": "cmisbzzy5013a19ddf3wibok5",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbzzy5013819ddyhoih09d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzy5013b19ddrmwiu0fr",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "ai1ppk1rlko1makslnnv45zz",
"parentId": "cmisbzzy5013819ddyhoih09d",
"reactionStepId": "sua4orlfilcsvxrzfn8090oo",
"isLeaf": false,
"molecule": {
"id": "ai1ppk1rlko1makslnnv45zz",
"inchikey": "HRMQSJQDTTZJPC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CC(O)=N2"
},
"reactionStep": {
"id": "sua4orlfilcsvxrzfn8090oo",
"reactionHash": "853fcf7e4b91484bf569d6208ee186db6839c06dcf946c8f1a98f0fdcae4c3d5",
"template": null,
"metadata": "{\"ID\":\"US20050234120A1;0120;292251\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2>ClCCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2\"}"
},
"children": [
{
"id": "cmisbzzy5013c19ddqdi0xy5o",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisbzzy5013b19ddrmwiu0fr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzy5013d19ddwvrvqc6b",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "kauenceudour1nnfhuu5ngur",
"parentId": "cmisbzzy5013b19ddrmwiu0fr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kauenceudour1nnfhuu5ngur",
"inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
"smiles": "OC1=Nc2ccccc2C1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzy5013919ddxc5bt2rt",
"routeId": "cmisbzzy4013619dduijt6czu",
"moleculeId": "ir5ejjgjyub3f325wy5qxykk",
"parentId": "cmisbzzy4013719ddqcjuxqmu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ir5ejjgjyub3f325wy5qxykk",
"inchikey": "XUXVVQKJULMMKX-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)(OC)OC"
},
"reactionStep": null,
"children": []
}
]
}
}