Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2cccc(C3=Nc4cc(NC(C)C)c(Cl)cc4NC(=O)C3)c2)on1
InChiKey
BMMSJPYGKWFQKH-UHFFFAOYSA-N
Route Content Hash
9d45b8f0aaa91364e5e38e2cf746696eff2dd4e4a06135a22df9654c33063af2
Route Signature
e5b202f42067a361e577f4bb1f5bbd2090392125a5a943e074f6e89db067e99a
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089c02qo5iddra8pgt1l",
"signature": "e5b202f42067a361e577f4bb1f5bbd2090392125a5a943e074f6e89db067e99a",
"contentHash": "9d45b8f0aaa91364e5e38e2cf746696eff2dd4e4a06135a22df9654c33063af2",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089c02qn5iddke1de1a2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04724",
"moleculeId": "spgv7x3zqefi63k8evv0gmnz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "spgv7x3zqefi63k8evv0gmnz",
"inchikey": "BMMSJPYGKWFQKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2cccc(C3=Nc4cc(NC(C)C)c(Cl)cc4NC(=O)C3)c2)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "spgv7x3zqefi63k8evv0gmnz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020193367A1;1045;53462\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:12][c:13]1[c:14]([NH:24][C:25](=[O:26])[CH2:27][C:11](=O)[c:10]2[cH:9][cH:8][cH:7][c:6](-[c:5]3[o:4][n:3][c:2]([CH3:1])[cH:29]3)[cH:28]2)[cH:15][c:16]([Cl:17])[c:18]([NH:19][CH:20]([CH3:21])[CH3:22])[cH:23]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][c:10]([C:11]3=[N:12][c:13]4[c:14]([cH:15][c:16]([Cl:17])[c:18]([NH:19][CH:20]([CH3:21])[CH3:22])[cH:23]4)[NH:24][C:25](=[O:26])[CH2:27]3)[cH:28]2)[cH:29]1\"}",
"molecule": {
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"inchikey": "BMMSJPYGKWFQKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2cccc(C3=Nc4cc(NC(C)C)c(Cl)cc4NC(=O)C3)c2)on1"
},
"children": [
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"metadata": "{\"ID\":\"US20020193367A1;0684;53302\",\"rsmi\":\"CC(C)(C)O[C:14]([CH2:13][C:11]([c:10]1[cH:9][cH:8][cH:7][c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[cH:37]2)[cH:36]1)=[O:12])=[O:15].[NH2:16][c:17]1[c:18]([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:27][c:28]([NH:29][CH:30]([CH3:31])[CH3:32])[c:33]([Cl:34])[cH:35]1>>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[CH2:13][C:14](=[O:15])[NH:16][c:17]3[c:18]([NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:27][c:28]([NH:29][CH:30]([CH3:31])[CH3:32])[c:33]([Cl:34])[cH:35]3)[cH:36]2)[cH:37]1\"}",
"molecule": {
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"smiles": "Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(NC(C)C)cc3NC(=O)OC(C)(C)C)c2)on1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20020193367A1;0329;53144\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[cH:6][c:5]([NH:4][CH:2]([CH3:1])[CH3:3])[c:19]([Cl:20])[cH:18]1>Cl[Sn]Cl.O.O>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([NH2:17])[cH:18][c:19]1[Cl:20]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20020193367A1;0227;53100\",\"rsmi\":\"Cl[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([N+:17](=[O:18])[O-:19])[cH:20][c:21]1[Cl:22].[CH3:1][CH:2]([CH3:3])[NH2:4]>CS(C)=O>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([N+:17](=[O:18])[O-:19])[cH:20][c:21]1[Cl:22]\"}",
"molecule": {
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"inchikey": "HIOXCNFOHNCNCZ-UHFFFAOYSA-N",
"smiles": "CC(C)Nc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Cl"
},
"children": [
{
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"metadata": "{\"ID\":\"US20020193367A1;0139;53056\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19]1\"}",
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},
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},
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},
{
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{
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{
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"metadata": "{\"ID\":\"US20020193367A1;0345;53149\",\"rsmi\":\"CCO[C:11]([c:10]1[cH:9][cH:8][cH:7][c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[cH:22]2)[cH:21]1)=[O:12].[CH3:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C#Cc1cccc(C(=O)OCC)c1.CC=NO.CCN(CC)CC.ClC(Cl)Cl.O=C1CCC(=O)N1Cl.[Li].c1ccncc1>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[CH2:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21]2)[cH:22]1\"}",
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]
}
}