Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O
InChiKey
FTUQOOCIIGWEBS-UHFFFAOYSA-N
Route Content Hash
4c45412fac325937fba9f6d6ccff1f7b16f1b50f5dac3ae5af4f4bacc8820f12
Route Signature
10818af21679c2f7f36ae57287433484c831d1efcbc19856a5740162d1efa64e
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2x00q17qddqzjfwpme",
"signature": "10818af21679c2f7f36ae57287433484c831d1efcbc19856a5740162d1efa64e",
"contentHash": "4c45412fac325937fba9f6d6ccff1f7b16f1b50f5dac3ae5af4f4bacc8820f12",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2x00q07qddqry5upc0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09816",
"moleculeId": "c7fojr7xldr3ya42jb90dli6",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c7fojr7xldr3ya42jb90dli6",
"inchikey": "FTUQOOCIIGWEBS-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2y00q27qddczjqb98p",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "c7fojr7xldr3ya42jb90dli6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096903A1;0206;565198\",\"rsmi\":\"Cl[S:26]([NH2:27])(=[O:28])=[O:29].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:30]2[n:31][c:32]([F:33])[n:34]1>CN(C)C=O.O=C(O)O.[Ca+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][O:25][S:26]([NH2:27])(=[O:28])=[O:29])[c:30]2[n:31][c:32]([F:33])[n:34]1\"}",
"molecule": {
"id": "c7fojr7xldr3ya42jb90dli6",
"inchikey": "FTUQOOCIIGWEBS-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O"
},
"children": [
{
"id": "cmisc0a2y00q37qddwjm8c881",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "w4pxzhho2ncepk0i7v1sdlxb",
"parentId": "cmisc0a2y00q27qddczjqb98p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w4pxzhho2ncepk0i7v1sdlxb",
"inchikey": "QAHVHSLSRLSVGS-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a2z00q47qddo5odaexk",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "gcqj4k9mm18sq7xcxo4x9v5p",
"parentId": "cmisc0a2y00q27qddczjqb98p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096903A1;0205;565197\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])cc1.[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:26]2[n:27][c:28]([F:29])[n:30]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:26]2[n:27][c:28]([F:29])[n:30]1\"}",
"molecule": {
"id": "gcqj4k9mm18sq7xcxo4x9v5p",
"inchikey": "MOXJNTMGEYNFNI-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCO"
},
"children": [
{
"id": "cmisc0a2z00q57qddiohuf3l0",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "wpc3mtvdfc81jb6410cyxnze",
"parentId": "cmisc0a2z00q47qddo5odaexk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wpc3mtvdfc81jb6410cyxnze",
"inchikey": "ZITQJHPLVGYWRC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCCCCCCO)cc1"
},
"children": []
},
{
"id": "cmisc0a2z00q67qddcdqqlpfo",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "aqkyciwwf7uondnzobfkxa3t",
"parentId": "cmisc0a2z00q47qddo5odaexk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096903A1;0250;565230\",\"rsmi\":\"O=C1CCC(=O)N1[I:13].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][cH:12]3)[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1>CC(=O)O.Cl.Cl.[Zn+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1\"}",
"molecule": {
"id": "aqkyciwwf7uondnzobfkxa3t",
"inchikey": "YQGVBZLTRCRSOU-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2[nH]c(Cc3cc4c(cc3I)OCO4)nc12"
},
"children": [
{
"id": "cmisc0a2z00q77qddgyg3i5rb",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "xpchdf62g56qzvzc8jsgozfr",
"parentId": "cmisc0a2z00q67qddcdqqlpfo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xpchdf62g56qzvzc8jsgozfr",
"inchikey": "KHYVIWASHBWTQC-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2[nH]c(Cc3ccc4c(c3)OCO4)nc12"
},
"children": []
},
{
"id": "cmisc0a2z00q87qddwuhvhf4o",
"routeId": "cmisc0a2x00q17qddqzjfwpme",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc0a2z00q67qddcdqqlpfo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
}
]
}
]
}
]
}
}