Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChiKey
KANGAYGNSLILGN-UHFFFAOYSA-N
Route Content Hash
4894ffae8afb3d97635aaf2e51a65f49d95b2b413041b6ac086b07d79e4d8d92
Route Signature
0f8f771e71a9432b1c7c5bb6dbbc3b7ff9fe3019902de04041b786ee78376454
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc044u00h73oddnjqu14rh",
"signature": "0f8f771e71a9432b1c7c5bb6dbbc3b7ff9fe3019902de04041b786ee78376454",
"contentHash": "4894ffae8afb3d97635aaf2e51a65f49d95b2b413041b6ac086b07d79e4d8d92",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044u00h63oddu1pfzsah",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00438",
"moleculeId": "u0fwywa9a80iq30nnjn2dda8",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "KANGAYGNSLILGN-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "u0fwywa9a80iq30nnjn2dda8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120252805A1;0477;1281026\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][C:11]#[C:10][c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:38]2)[c:37]2[c:20]([s:19]1)[n:21][c:22]([CH3:23])[cH:24][c:25]2[NH:26][S:27](=[O:28])(=[O:29])[c:30]1[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([C:10]#[C:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[s:19][c:20]3[n:21][c:22]([CH3:23])[cH:24][c:25]([NH:26][S:27](=[O:28])(=[O:29])[c:30]4[cH:31][c:32]([Cl:33])[cH:34][cH:35][cH:36]4)[c:37]23)[cH:38]1\"}",
"molecule": {
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"smiles": "COc1cccc(-c2c(C#CCN3CCOCC3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
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{
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},
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},
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{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20120252805A1;0369;1280984\",\"rsmi\":\"Cl[S:19](=[O:20])(=[O:21])[c:22]1[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH2:18])[c:29]23)[cH:30]1>C1CCOC1.CC(C)(C)O.Cl.N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[n:13][c:14]([CH3:15])[cH:16][c:17]([NH:18][S:19](=[O:20])(=[O:21])[c:22]4[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]4)[c:29]23)[cH:30]1\"}",
"molecule": {
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"smiles": "COc1cccc(-c2c(Br)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120252805A1;0161;1280915\",\"rsmi\":\"O=C(O)[c:16]1[c:14]([NH2:15])[c:13]2[c:8](-[c:7]3[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20]3)[c:9]([Br:10])[s:11][c:12]2[n:19][c:17]1[CH3:18]>[Cu].c1ccc2ncccc2c1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9]([Br:10])[s:11][c:12]3[c:13]2[c:14]([NH2:15])[cH:16][c:17]([CH3:18])[n:19]3)[cH:20]1\"}",
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{
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{
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{
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}