Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1
InChiKey
WYIIUUKLAIZXGX-UHFFFAOYSA-N
Route Content Hash
dde219048c96d72d56ce052b9fb2510279eadb2d15b810c4cb11e2b024c9efb7
Route Signature
8154f930edab9ea715b39e583cd4953945283fff30b10036d72cb53e3ad9547b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avs03r27qddld2i3vg7",
"signature": "8154f930edab9ea715b39e583cd4953945283fff30b10036d72cb53e3ad9547b",
"contentHash": "dde219048c96d72d56ce052b9fb2510279eadb2d15b810c4cb11e2b024c9efb7",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avs03r17qdd1d3zfvm3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00557",
"moleculeId": "c1h3nx4vcwsjgv3elm696jd2",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c1h3nx4vcwsjgv3elm696jd2",
"inchikey": "WYIIUUKLAIZXGX-UHFFFAOYSA-N",
"smiles": "CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "c1h3nx4vcwsjgv3elm696jd2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120142685A1;0688;1224033\",\"rsmi\":\"Br[c:22]1[c:14](-[c:15]2[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]2)[n:13][c:12]([N:11]2[CH2:10][CH2:9][CH:8]([C:6]([NH:5][CH2:4][CH:2]([CH3:1])[CH3:3])=[O:7])[CH2:37][CH2:36]2)[c:35]2[c:30]1[cH:31][n:32][cH:33][cH:34]2.OB(O)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1>COCCOC.ClCCl.Cl[Pd]Cl.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][C:6](=[O:7])[CH:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]3)[c:22](-[c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]3)[c:30]3[cH:31][n:32][cH:33][cH:34][c:35]23)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "c1h3nx4vcwsjgv3elm696jd2",
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"smiles": "CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1"
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20120142685A1;0686;1224032\",\"rsmi\":\"O[C:6](=[O:7])[CH:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]3)[c:22]([Br:23])[c:24]3[cH:25][n:26][cH:27][cH:28][c:29]23)[CH2:30][CH2:31]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CN(C)C=O.ClCCl.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][C:6](=[O:7])[CH:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]3)[c:22]([Br:23])[c:24]3[cH:25][n:26][cH:27][cH:28][c:29]23)[CH2:30][CH2:31]1\"}",
"molecule": {
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},
"children": [
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{
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"metadata": "{\"ID\":\"US20120142685A1;0685;1224031\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[n:9][c:10](-[c:11]3[cH:12][c:13]([Cl:14])[n:15][cH:16][cH:17]3)[c:18]([Br:19])[c:20]3[cH:21][n:22][cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1>C1CCOC1.CCOCC.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[n:9][c:10](-[c:11]3[cH:12][c:13]([Cl:14])[n:15][cH:16][cH:17]3)[c:18]([Br:19])[c:20]3[cH:21][n:22][cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1\"}",
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"metadata": "{\"ID\":\"US20120142685A1;0683;1224030\",\"rsmi\":\"Br[Br:20].[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]3)[cH:19][c:21]3[cH:22][n:23][cH:24][cH:25][c:26]23)[CH2:27][CH2:28]1>ClCCl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]3)[c:19]([Br:20])[c:21]3[cH:22][n:23][cH:24][cH:25][c:26]23)[CH2:27][CH2:28]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US20120142685A1;0304;1224017\",\"rsmi\":\"Cl[c:9]1[n:10][c:11](-[c:12]2[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]2)[cH:19][c:20]2[cH:21][n:22][cH:23][cH:24][c:25]12.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][NH:8][CH2:26][CH2:27]1>CCN(CC)CC.CS(C)=O.O>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[n:16][cH:17][cH:18]3)[cH:19][c:20]3[cH:21][n:22][cH:23][cH:24][c:25]23)[CH2:26][CH2:27]1\"}",
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{
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{
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}