Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O
InChiKey
ZIEODHVYCDIFIB-UHFFFAOYSA-N
Route Content Hash
524b21ed413957873917ccd8c01780207d33b2fc3b0b8b8c9c8322d8d4a5e6be
Route Signature
3c3476f302f4e55aa856097a3c90c5e0abdd53c227eecb0cfd14fb19e60a8772
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0frg00huboddm0nm9oef",
"signature": "02ca0b49c9d0e85623ebbfde2ec7645b032b92ebea8f8c94f25fb7ec920f6a14",
"contentHash": "7520ec01ed3c0fa4f6eb8783fb41430cd04e562b76fb911d7d5cf7a50a170393",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0frg00hrbodd5v5e0bvx",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05113",
"moleculeId": "ynfhh77dnsv0i665zfrmosjy",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ynfhh77dnsv0i665zfrmosjy",
"inchikey": "ZIEODHVYCDIFIB-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0frh00hvboddike3eeyj",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "ynfhh77dnsv0i665zfrmosjy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0542;781765\",\"rsmi\":\"CS(=O)[c:10]1[n:9][c:8]2[c:7]([cH:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[c:32](=[O:33])[n:26]2[CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[cH:25][n:24]1.[NH2:11][c:12]1[cH:13][cH:14][c:15]([N:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[cH:22][n:23]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([NH:11][c:12]3[cH:13][cH:14][c:15]([N:16]4[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]4)[cH:22][n:23]3)[n:24][cH:25]2)[n:26]([CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"}",
"molecule": {
"id": "ynfhh77dnsv0i665zfrmosjy",
"inchikey": "ZIEODHVYCDIFIB-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisc0frh00hwboddz7ykvqoz",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "gdwk9toeu4c9xnpsv0adytxr",
"parentId": "cmisc0frh00hvboddike3eeyj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0532;781755\",\"rsmi\":\"O=S(c1ccccc1)(N1OC1c1ccccc1)=[O:13].[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11][CH3:12])[n:14][cH:15]2)[n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1=[O:23]>ClCCl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11]([CH3:12])=[O:13])[n:14][cH:15]2)[n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1=[O:23]\"}",
"molecule": {
"id": "gdwk9toeu4c9xnpsv0adytxr",
"inchikey": "MJJZVJBSTHNOIV-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(S(C)=O)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisc0frh00hybodddgapky0p",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "ubo2fdryf6sv5qncd9pnwrwt",
"parentId": "cmisc0frh00hwboddz7ykvqoz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07208489B2;0531;781754\",\"rsmi\":\"CCO[C:21]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])=[O:22].O=[CH:6][c:7]1[c:8]([NH:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[n:9][c:10]([S:11][CH3:12])[n:13][cH:14]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.O.[Li+]>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([S:11][CH3:12])[n:13][cH:14]2)[n:15]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21]1=[O:22]\"}",
"molecule": {
"id": "ubo2fdryf6sv5qncd9pnwrwt",
"inchikey": "OIGCTULMBOHHNE-UHFFFAOYSA-N",
"smiles": "CCOCc1cc2cnc(SC)nc2n(C2CCCC2)c1=O"
},
"children": [
{
"id": "cmisc0frh00i0boddzdf4honi",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "gqnfnn50loj90g865ytb34v4",
"parentId": "cmisc0frh00hybodddgapky0p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqnfnn50loj90g865ytb34v4",
"inchikey": "BHXIWUJLHYHGSJ-UHFFFAOYSA-N",
"smiles": "CCOCCC(=O)OCC"
},
"children": []
},
{
"id": "cmisc0fri00i1bodddq3pwytb",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "exeoz0l7y9zd0d2e6hns4h0o",
"parentId": "cmisc0frh00hybodddgapky0p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "exeoz0l7y9zd0d2e6hns4h0o",
"inchikey": "QKRVSWPBAOCWHY-UHFFFAOYSA-N",
"smiles": "CSc1ncc(C=O)c(NC2CCCC2)n1"
},
"children": []
}
]
},
{
"id": "cmisc0frh00hzboddovq13yjm",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "m64tscyerdr445a695kc9cis",
"parentId": "cmisc0frh00hwboddz7ykvqoz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m64tscyerdr445a695kc9cis",
"inchikey": "MKHGVMIXRPGHOO-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)N1OC1c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0frh00hxboddnz0f79pc",
"routeId": "cmisc0frg00huboddm0nm9oef",
"moleculeId": "hxx9ol5ld5ljo73y74ma6s12",
"parentId": "cmisc0frh00hvboddike3eeyj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hxx9ol5ld5ljo73y74ma6s12",
"inchikey": "NEUQZUUDMLYGQM-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cn1"
},
"children": []
}
]
}
}