Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2ncc(F)c3nn(-c4c(Cl)cc(N)cc4Cl)cc23)ncn1
InChiKey
BRPIOGZMALNFKA-UHFFFAOYSA-N
Route Content Hash
547861f9ab22d8d0ee17704050ed210cddbe2d6b050e4f4c0970f88679e7b96d
Route Signature
f3a215a8d30c73fafff7fa3ecf6c75e4259cb64ce22bb8a79ee6b942b4da5e4c
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ayw044c7qddd6l2yewd",
"signature": "f3a215a8d30c73fafff7fa3ecf6c75e4259cb64ce22bb8a79ee6b942b4da5e4c",
"contentHash": "547861f9ab22d8d0ee17704050ed210cddbe2d6b050e4f4c0970f88679e7b96d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayw044b7qddxqsnzris",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00228",
"moleculeId": "zop0oefu38ug8bwuvuxngir4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "BRPIOGZMALNFKA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2ncc(F)c3nn(-c4c(Cl)cc(N)cc4Cl)cc23)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "zop0oefu38ug8bwuvuxngir4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09309240B2;1028;1748435\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][c:15]([Cl:16])[c:14](-[n:13]2[n:12][c:11]3[c:9]([F:10])[cH:8][n:7][c:6]([NH:5][c:4]4[cH:3][c:2]([CH3:1])[n:27][cH:26][n:25]4)[c:24]3[cH:23]2)[c:21]([Cl:22])[cH:20]1>C1CCOC1.CCO.O.Cl.[Fe].N>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][c:9]([F:10])[c:11]3[n:12][n:13](-[c:14]4[c:15]([Cl:16])[cH:17][c:18]([NH2:19])[cH:20][c:21]4[Cl:22])[cH:23][c:24]23)[n:25][cH:26][n:27]1\"}",
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"smiles": "Cc1cc(Nc2ncc(F)c3nn(-c4c(Cl)cc(N)cc4Cl)cc23)ncn1"
},
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{
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"metadata": "{\"ID\":\"US09309240B2;1026;1748434\",\"rsmi\":\"Br[c:6]1[n:7][cH:8][c:9]([F:10])[c:11]2[n:12][n:13](-[c:14]3[c:15]([Cl:16])[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][c:23]3[Cl:24])[cH:25][c:26]12.[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[n:27][cH:28][n:29]1>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][c:9]([F:10])[c:11]3[n:12][n:13](-[c:14]4[c:15]([Cl:16])[cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][c:23]4[Cl:24])[cH:25][c:26]23)[n:27][cH:28][n:29]1\"}",
"molecule": {
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"smiles": "Cc1cc(Nc2ncc(F)c3nn(-c4c(Cl)cc([N+](=O)[O-])cc4Cl)cc23)ncn1"
},
"children": [
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{
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"metadata": "{\"ID\":\"US09309240B2;1024;1748433\",\"rsmi\":\"C[Si](C)(C)[Br:13].Cl[c:12]1[c:11]2[cH:10][n:9](-[c:8]3[c:6]([Cl:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:22][c:20]3[Cl:21])[n:19][c:18]2[c:16]([F:17])[cH:15][n:14]1>CCC#N>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8](-[n:9]2[cH:10][c:11]3[c:12]([Br:13])[n:14][cH:15][c:16]([F:17])[c:18]3[n:19]2)[c:20]([Cl:21])[cH:22]1\"}",
"molecule": {
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"inchikey": "RUCPUJAUIVTQNH-UHFFFAOYSA-N",
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},
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"molecule": {
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"smiles": "C[Si](C)(C)Br"
},
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{
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"metadata": "{\"ID\":\"US09309240B2;1022;1748432\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].[O-][n+:14]1[cH:12][c:11]2[cH:10][n:9](-[c:8]3[c:6]([Cl:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:22][c:20]3[Cl:21])[n:19][c:18]2[c:16]([F:17])[cH:15]1>ClCCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8](-[n:9]2[cH:10][c:11]3[c:12]([Cl:13])[n:14][cH:15][c:16]([F:17])[c:18]3[n:19]2)[c:20]([Cl:21])[cH:22]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US09309240B2;1020;1748431\",\"rsmi\":\"O=C(O[OH:14])c1cccc(Cl)c1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8](-[n:9]2[cH:10][c:11]3[cH:12][n:13][cH:15][c:16]([F:17])[c:18]3[n:19]2)[c:20]([Cl:21])[cH:22]1>ClCCl.O=S(=O)(O)O.[Na+].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8](-[n:9]2[cH:10][c:11]3[cH:12][n+:13]([O-:14])[cH:15][c:16]([F:17])[c:18]3[n:19]2)[c:20]([Cl:21])[cH:22]1\"}",
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{
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}