Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChiKey
GQZPIAVYLPLELS-UHFFFAOYSA-N
Route Content Hash
bdc46b4c0a2349bd3fe706cef23df5a515f88b0dc17e9c7b4335b05ea36a1f44
Route Signature
8d13636afc6669fb676b981918251f8dfbe67f5879163032377a97600ddd7f92
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": "cmisc00nb03uw19ddmsfacd9h",
"signature": "8d13636afc6669fb676b981918251f8dfbe67f5879163032377a97600ddd7f92",
"contentHash": "bdc46b4c0a2349bd3fe706cef23df5a515f88b0dc17e9c7b4335b05ea36a1f44",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00nb03uv19dd0hg17iwj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01177",
"moleculeId": "l1rstub67kb82skli8a98pkk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l1rstub67kb82skli8a98pkk",
"inchikey": "GQZPIAVYLPLELS-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00nc03ux19ddzv2o1ibs",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "l1rstub67kb82skli8a98pkk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0286;1569268\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:10]2[c:11]([Cl:12])[cH:13][c:14]([NH:15][c:16]3[n:17][nH:18][c:19]([NH2:20])[n:21]3)[cH:22][c:23]2[Cl:24])[cH:25][cH:26]1.OS(O[OH:9])=[O:8]>CO.CO.ClCCl.[K+].N.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[c:11]([Cl:12])[cH:13][c:14]([NH:15][c:16]3[n:17][nH:18][c:19]([NH2:20])[n:21]3)[cH:22][c:23]2[Cl:24])[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "GQZPIAVYLPLELS-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0273;1569265\",\"rsmi\":\"CS/[C:14]([NH:13][c:12]1[cH:11][c:9]([Cl:10])[c:8]([S:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]2)[c:21]([Cl:22])[cH:20]1)=[N:19]\\\\[C:17]#[N:18].[NH2:15][NH2:16]>CCO.CO.ClCCl.N.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH:13][c:14]3[n:15][nH:16][c:17]([NH2:18])[n:19]3)[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1\"}",
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},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0271;1569264\",\"rsmi\":\"I[CH3:19].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N:13]=[C:14]=[S:18])[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1.[NH2:15][C:16]#[N:17]>CO.CO.Cc1ccccc1.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH:13]/[C:14](=[N:15]/[C:16]#[N:17])[S:18][CH3:19])[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1\"}",
"molecule": {
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"smiles": "COc1ccc(Sc2c(Cl)cc(N/C(=N/C#N)SC)cc2Cl)cc1"
},
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{
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"isLeaf": true,
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"molecule": {
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"smiles": "CI"
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},
{
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"metadata": "{\"ID\":\"US20140242028A1;0269;1569263\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH2:13])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1.c1cn([C:14](n2ccnc2)=[S:15])cn1>ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N:13]=[C:14]=[S:15])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "UOECQQKUXOPVJM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc(N=C=S)cc2Cl)cc1"
},
"children": [
{
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"parentId": "cmisc00nd03v319dd9sivu2b1",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20140242028A1;0267;1569262\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][c:9]([Cl:10])[c:8]([S:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]2)[c:15]([Cl:16])[cH:14]1>CO.Cl.[Fe].N>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH2:13])[cH:14][c:15]2[Cl:16])[cH:17][cH:18]1\"}",
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"smiles": "COc1ccc(Sc2c(Cl)cc(N)cc2Cl)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140242028A1;0265;1569261\",\"rsmi\":\"F[c:8]1[c:9]([Cl:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]1[Cl:18].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([SH:7])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
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"smiles": "COc1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1"
},
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{
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{
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{
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{
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{
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}
}