Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(C)cc1
InChiKey
LETWCHOSPXSPDL-UHFFFAOYSA-N
Route Content Hash
5abe702fb41fa2656316e119d55b5fd21006569a382f4659ecfc44ac6742b255
Route Signature
f9c96f20e9b53b8a2152b327ff131eb572703877a0dce8f122665067d432487e
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aan01hk7qdd3s8n1441",
"signature": "f9c96f20e9b53b8a2152b327ff131eb572703877a0dce8f122665067d432487e",
"contentHash": "5abe702fb41fa2656316e119d55b5fd21006569a382f4659ecfc44ac6742b255",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aam01hj7qddkj7wl2fk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00510",
"moleculeId": "c1jl18eznxatfi3zs6a0moc6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c1jl18eznxatfi3zs6a0moc6",
"inchikey": "LETWCHOSPXSPDL-UHFFFAOYSA-N",
"smiles": "CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aan01hl7qdd1v286zyf",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "c1jl18eznxatfi3zs6a0moc6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099210A1;0490;691445\",\"rsmi\":\"Cl[C:34](=[O:35])[c:36]1[cH:37][cH:38][c:39]([CH3:40])[cH:41][cH:42]1.[CH3:1][CH2:2][CH:3]([c:4]1[n:5][c:6]2[c:7]([c:8](=[O:9])[n:10]1[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]([CH3:19])[n:20][o:21]2)[NH:22][CH2:23][CH2:24][CH2:25][NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH:3]([c:4]1[n:5][c:6]2[c:7]([c:8](=[O:9])[n:10]1[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]([CH3:19])[n:20][o:21]2)[N:22]([CH2:23][CH2:24][CH2:25][NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[C:34](=[O:35])[c:36]1[cH:37][cH:38][c:39]([CH3:40])[cH:41][cH:42]1\"}",
"molecule": {
"id": "c1jl18eznxatfi3zs6a0moc6",
"inchikey": "LETWCHOSPXSPDL-UHFFFAOYSA-N",
"smiles": "CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(C)cc1"
},
"children": [
{
"id": "cmisc0aao01hm7qddzt70w6t2",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "t45hwv5wig9zpblx5jpty69k",
"parentId": "cmisc0aan01hl7qdd1v286zyf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099210A1;0489;691444\",\"rsmi\":\"Br[CH:3]([CH2:2][CH3:1])[c:16]1[n:17][c:18]2[c:19]([c:20](=[O:21])[n:22]1[CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]([CH3:31])[n:32][o:33]2.[NH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15]>CC#N.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH:3]([NH:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]1[n:17][c:18]2[c:19]([c:20](=[O:21])[n:22]1[CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]([CH3:31])[n:32][o:33]2\"}",
"molecule": {
"id": "t45hwv5wig9zpblx5jpty69k",
"inchikey": "FJBPRNAORXVUOP-UHFFFAOYSA-N",
"smiles": "CCC(NCCCNC(=O)OC(C)(C)C)c1nc2onc(C)c2c(=O)n1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aao01ho7qdd45z2g64f",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "k9f0dlwbh1fh3vbedxzfcvu0",
"parentId": "cmisc0aao01hm7qddzt70w6t2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k9f0dlwbh1fh3vbedxzfcvu0",
"inchikey": "POHWAQLZBIMPRN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCCCN"
},
"children": []
},
{
"id": "cmisc0aao01hp7qddfmijstyv",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "khkn6w1rwdzrvkzegewpfz8v",
"parentId": "cmisc0aao01hm7qddzt70w6t2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099210A1;0488;691443\",\"rsmi\":\"Br[Br:4].[CH3:1][CH2:2][CH2:3][c:5]1[n:6][c:7]2[c:8]([c:9](=[O:10])[n:11]1[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19]([CH3:20])[n:21][o:22]2>CC(=O)O.CC(=O)O.O.O=C(O)O.[K+].[K+].[Na+]>[CH3:1][CH2:2][CH:3]([Br:4])[c:5]1[n:6][c:7]2[c:8]([c:9](=[O:10])[n:11]1[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[c:19]([CH3:20])[n:21][o:22]2\"}",
"molecule": {
"id": "khkn6w1rwdzrvkzegewpfz8v",
"inchikey": "ANUNTDIVDISQGR-UHFFFAOYSA-N",
"smiles": "CCC(Br)c1nc2onc(C)c2c(=O)n1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aao01hq7qddl5s2zw69",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0aao01hp7qddfmijstyv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0aao01hr7qddpnrdax6v",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "kck1eg5ep0m01ifqhc1e1xoi",
"parentId": "cmisc0aao01hp7qddfmijstyv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099210A1;0487;691442\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([c:8](=[O:9])[nH:10]1)[c:18]([CH3:19])[n:20][o:21]2>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([c:8](=[O:9])[n:10]1[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]([CH3:19])[n:20][o:21]2\"}",
"molecule": {
"id": "kck1eg5ep0m01ifqhc1e1xoi",
"inchikey": "UNMBYEAJEKFBGG-UHFFFAOYSA-N",
"smiles": "CCCc1nc2onc(C)c2c(=O)n1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0aao01hs7qddm9ul2z9h",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0aao01hr7qddpnrdax6v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0aap01ht7qddrh4x08et",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "e24jxgsxmfj9j9ygsq209n7f",
"parentId": "cmisc0aao01hr7qddpnrdax6v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e24jxgsxmfj9j9ygsq209n7f",
"inchikey": "WTPSONNRICCQOE-UHFFFAOYSA-N",
"smiles": "CCCc1nc2onc(C)c2c(=O)[nH]1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aao01hn7qdd7w5lv5ab",
"routeId": "cmisc0aan01hk7qdd3s8n1441",
"moleculeId": "y6lk14nsx4ag5j8b76e6y06r",
"parentId": "cmisc0aan01hl7qdd1v286zyf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y6lk14nsx4ag5j8b76e6y06r",
"inchikey": "NQUVCRCCRXRJCK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Cl)cc1"
},
"children": []
}
]
}
}