Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC
InChiKey
PFRQWKTVECAFIC-UHFFFAOYSA-N
Route Content Hash
9ada46c44e281627b5edc5788496b21aefa8ce25934625cb75e15b98acf1d2e4
Route Signature
6381e7c67f0fdd7fd5a685f28c1985b8d978fd469d5830a45298458bd3fa1563
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049r00zb3odd1xtoxyqj",
"signature": "6381e7c67f0fdd7fd5a685f28c1985b8d978fd469d5830a45298458bd3fa1563",
"contentHash": "9ada46c44e281627b5edc5788496b21aefa8ce25934625cb75e15b98acf1d2e4",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049r00za3oddevroqf3r",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-04582",
"moleculeId": "mn0qzed9htab0aegc4z1tfw3",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mn0qzed9htab0aegc4z1tfw3",
"inchikey": "PFRQWKTVECAFIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049s00zc3oddbbmmlcwk",
"routeId": "cmisc049r00zb3odd1xtoxyqj",
"moleculeId": "mn0qzed9htab0aegc4z1tfw3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207914A9;0954;1909014\",\"rsmi\":\"Br[CH2:18][CH2:19][N:20]1[C:21](=[O:22])[CH2:23][CH2:24][C:25]1=[O:26].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][CH2:19][N:20]3[C:21](=[O:22])[CH2:23][CH2:24][C:25]3=[O:26])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC"
},
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{
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"metadata": "{\"ID\":\"US20160207914A9;0769;1908958\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[cH:15][c:14]3[c:13]([cH:21][c:18]2[O:19][CH3:20])-[c:9]2[n:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:11](=[O:12])[cH:10]2)[CH:23]([CH2:24][CH3:25])[CH2:22]3)cc1>C1CCOC1.CO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:18]([O:19][CH3:20])[cH:21]1)[CH2:22][CH:23]2[CH2:24][CH3:25]\"}",
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1CC2CC"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160207914A9;0760;1908956\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][C:11]1=[O:12])[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]>COCCOC.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]\"}",
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"metadata": "{\"ID\":\"US20160207914A9;0758;1908955\",\"rsmi\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:31]([CH3:30])=[O:32].[N:8]1=[CH:29][c:14]2[c:13]([cH:28][c:19]([O:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:16]([O:17][CH3:18])[cH:15]2)[CH2:12][CH:9]1[CH2:10][CH3:11]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][CH3:11])[CH2:12][c:13]3[c:14]([cH:15][c:16]([O:17][CH3:18])[c:19]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28]3)[CH:29]2[CH2:30][C:31]1=[O:32]\"}",
"molecule": {
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"inchikey": "AIVUUXHKMYDFIS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=CN2C(CC)Cc3cc(OCc4ccccc4)c(OC)cc3C2CC1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160207914A9;0756;1908954\",\"rsmi\":\"O=[CH:21][NH:22][CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1>CC#N.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([O:17][CH3:18])[cH:19][c:20]2[CH:21]=[N:22]1\"}",
"molecule": {
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"smiles": "CCC1Cc2cc(OCc3ccccc3)c(OC)cc2C=N1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160207914A9;0754;1908953\",\"rsmi\":\"O[CH:22]=[O:23].[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH2:21]>C1COCCO1>[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH:21][CH:22]=[O:23]\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20160207914A9;0752;1908952\",\"rsmi\":\"O=[N+:4]([O-])[C:3]([CH2:2][CH3:1])=[CH:5][c:6]1[cH:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1>C1CCOC1.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][CH2:2][CH:3]([NH2:4])[CH2:5][c:6]1[cH:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"}",
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"metadata": "{\"ID\":\"US20160207914A9;0750;1908951\",\"rsmi\":\"O=[CH:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1.[CH3:1][CH2:2][CH2:3][N+:21](=[O:22])[O-:23]>CC(=O)O.Cc1ccccc1.N>[CH3:1][CH2:2][C:3](=[CH:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[N+:21](=[O:22])[O-:23]\"}",
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{
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"metadata": "{\"ID\":\"US20160207914A9;0748;1908950\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1\"}",
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{
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{
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{
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}