Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(-c2c(-c3ccccc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
InChiKey
RIYODGSNRDUECN-UHFFFAOYSA-N
Route Content Hash
87f95ba6c2963d66650c9aaf94668a2af8bc2be2da056dc2a6b7c59b74fc0a23
Route Signature
8c08ba52efe3160fd4dbc7fb1164d0956ea116f3cad19d2ade46e7387152f5fe
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": "cmisc0aol02yi7qdd859u3j6z",
"signature": "8c08ba52efe3160fd4dbc7fb1164d0956ea116f3cad19d2ade46e7387152f5fe",
"contentHash": "87f95ba6c2963d66650c9aaf94668a2af8bc2be2da056dc2a6b7c59b74fc0a23",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aol02yh7qddqp7fmsld",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00290",
"moleculeId": "nzduu36rywwzj60rt367vwhe",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nzduu36rywwzj60rt367vwhe",
"inchikey": "RIYODGSNRDUECN-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(-c3ccccc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0aol02yi7qdd859u3j6z",
"moleculeId": "nzduu36rywwzj60rt367vwhe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120252805A1;0385;1280991\",\"rsmi\":\"Br[c:9]1[c:8](-[c:7]2[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:35]2)[c:34]2[c:17]([s:16]1)[n:18][c:19]([CH3:20])[cH:21][c:22]2[NH:23][S:24](=[O:25])(=[O:26])[c:27]1[cH:28][c:29]([Cl:30])[cH:31][cH:32][cH:33]1.OB(O)[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CN(C)C=O.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[c:9](-[c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[s:16][c:17]3[n:18][c:19]([CH3:20])[cH:21][c:22]([NH:23][S:24](=[O:25])(=[O:26])[c:27]4[cH:28][c:29]([Cl:30])[cH:31][cH:32][cH:33]4)[c:34]23)[cH:35]1\"}",
"molecule": {
"id": "nzduu36rywwzj60rt367vwhe",
"inchikey": "RIYODGSNRDUECN-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(-c3ccccc3)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1"
},
"children": [
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"isLeaf": false,
"reactionHash": null,
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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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"inchikey": "YBFZCXVJSCRZHX-UHFFFAOYSA-N",
"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\"}",
"molecule": {
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},
"children": [
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"metadata": "{\"ID\":\"US20120252805A1;0159;1280914\",\"rsmi\":\"CC[O:19][C:17]([c:16]1[c:14]([CH3:15])[n:13][c:12]2[s:11][c:9]([Br:10])[c:8](-[c:7]3[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23]3)[c:22]2[c:20]1[NH2:21])=[O:18]>CS(C)=O.O.O=CO.[Na+].O>[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])[c:16]([C:17](=[O:18])[OH:19])[c:20]([NH2:21])[c:22]23)[cH:23]1\"}",
"molecule": {
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"inchikey": "ZDYMIRHEYAQJAU-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2c(Br)sc3nc(C)c(C(=O)O)c(N)c23)c1"
},
"children": [
{
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"parentId": "cmisc0aom02yo7qddmc1mnqun",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120252805A1;0157;1280913\",\"rsmi\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[s:11][cH:12][c:14](-[c:15]3[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][cH:22]3)[c:23]2[c:24]1[NH2:25]>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[s:11][c:12]([Br:13])[c:14](-[c:15]3[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][cH:22]3)[c:23]2[c:24]1[NH2:25]\"}",
"molecule": {
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"inchikey": "ONQHSQUTAFPMHE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2sc(Br)c(-c3cccc(OC)c3)c2c1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120252805A1;0155;1280912\",\"rsmi\":\"O=[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[s:11][cH:12][c:13](-[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][cH:21]2)[c:22]1[C:23]#[N:24]>Cc1ccccc1.Cl[Sn](Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[s:11][cH:12][c:13](-[c:14]3[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][cH:21]3)[c:22]2[c:23]1[NH2:24]\"}",
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},
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{
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{
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{
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}
}