Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChiKey
LCNRJQYCIQZTIL-ZDUSSCGKSA-N
Route Content Hash
22cf512f1c9e44bb40ffb87db67b5835a48ace2f4fa460d44213e99f3a2298f3
Route Signature
8af56a4e7e6baab5fb8dfe367074eac74fe0b19459e267d1bb35b88c8f07692a
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": "cmisc044j00ft3odd9dhsv29s",
"signature": "8af56a4e7e6baab5fb8dfe367074eac74fe0b19459e267d1bb35b88c8f07692a",
"contentHash": "22cf512f1c9e44bb40ffb87db67b5835a48ace2f4fa460d44213e99f3a2298f3",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044j00fs3oddf3zz4onz",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00333",
"moleculeId": "thnx5bq577yqpj5iyqr9a1rj",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "thnx5bq577yqpj5iyqr9a1rj",
"inchikey": "LCNRJQYCIQZTIL-ZDUSSCGKSA-N",
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc044k00fu3oddhlktz4bn",
"routeId": "cmisc044j00ft3odd9dhsv29s",
"moleculeId": "thnx5bq577yqpj5iyqr9a1rj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210706A1;0064;931208\",\"rsmi\":\"O=[N+]([O-])c1ccccc1S(=O)(=O)[N:2]([CH3:1])[CH2:3][C@H:4]([CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1>CN(C)C=O.O.O=C(O)O.Sc1ccccc1.[K+].[K+]>[CH3:1][NH:2][CH2:3][C@H:4]([CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "LCNRJQYCIQZTIL-ZDUSSCGKSA-N",
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100210706A1;0063;931207\",\"rsmi\":\"I[CH3:1].[NH:2]([CH2:3][C@H:4]([CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1)[S:23](=[O:24])(=[O:25])[c:26]1[c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32][cH:33][cH:34]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][C@H:4]([CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[NH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1)[S:23](=[O:24])(=[O:25])[c:26]1[c:27]([N+:28](=[O:29])[O-:30])[cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
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"inchikey": "MINFYZKKQULRBN-KRWDZBQOSA-N",
"smiles": "CN(C[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]"
},
"children": [
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20100210706A1;0062;931206\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22][cH:23]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH2:11])[NH:24][c:25]1[cH:26][c:27]([Cl:28])[c:29]([C:30]#[N:31])[cH:32][cH:33]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH:11][S:12](=[O:13])(=[O:14])[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22][cH:23]1)[NH:24][c:25]1[cH:26][c:27]([Cl:28])[c:29]([C:30]#[N:31])[cH:32][cH:33]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)C[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(C#N)c(Cl)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210706A1;0061;931205\",\"rsmi\":\"[N-]=[N+]=[N:11][CH2:10][C@H:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1>CCO.O=[Pt]=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH2:11])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "AURSRFPOYURXIY-LBPRGKRZSA-N",
"smiles": "CC(C)(C)OC(=O)C[C@@H](CN)Nc1ccc(C#N)c(Cl)c1"
},
"children": [
{
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"moleculeId": "mrl567gx1le06yiyfsjrif3b",
"parentId": "cmisc044l00fy3oddq8co7a3o",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100210706A1;0060;931204\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:10][C@H:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[NH:14][c:15]2[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]2)cc1.[N-:11]=[N+:12]=[N-:13]>CN(C)C=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][N:11]=[N+:12]=[N-:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)C[C@@H](CN=[N+]=[N-])Nc1ccc(C#N)c(Cl)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100210706A1;0059;931203\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:31][cH:30]1)(=[O:7])=[O:8].[OH:9][CH2:10][C@H:11]([CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[NH:20][c:21]1[cH:22][c:23]([Cl:24])[c:25]([C:26]#[N:27])[cH:28][cH:29]1>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][C@H:11]([CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[NH:20][c:21]2[cH:22][c:23]([Cl:24])[c:25]([C:26]#[N:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
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"smiles": "Cc1ccc(S(=O)(=O)OC[C@H](CC(=O)OC(C)(C)C)Nc2ccc(C#N)c(Cl)c2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100210706A1;0058;931202\",\"rsmi\":\"O=[C:10]([C@H:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1)[OH:11]>C1CCOC1.CC(C)COC(=O)Cl.CN1CCOCC1.O.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][OH:11])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1\"}",
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{
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"metadata": "{\"ID\":\"US20100210706A1;0057;931201\",\"rsmi\":\"F[c:11]1[cH:12][c:13]([Cl:14])[c:15]([C:16]#[N:17])[cH:18][cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@H:9]([NH2:10])[C:20](=[O:21])[OH:22]>CS(C)=O.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@H:9]([NH:10][c:11]1[cH:12][c:13]([Cl:14])[c:15]([C:16]#[N:17])[cH:18][cH:19]1)[C:20](=[O:21])[OH:22]\"}",
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{
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{
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{
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{
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{
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"smiles": "CI"
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}