Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1
InChiKey
QZZARMYSHWPFSK-UHFFFAOYSA-N
Route Content Hash
378a989bce9d640d5d0edf600edb82303c8ad6c1f7b12f6f68b6a1d73e8fad3e
Route Signature
c2747783f24deeae471104cda400bb5a2880fa32fbda1b5e24663d32c9565afb
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ey02wr19ddbc4cqhfo",
"signature": "c2747783f24deeae471104cda400bb5a2880fa32fbda1b5e24663d32c9565afb",
"contentHash": "378a989bce9d640d5d0edf600edb82303c8ad6c1f7b12f6f68b6a1d73e8fad3e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ey02wq19ddgv38n28p",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01209",
"moleculeId": "d7lajfey7588on2hq4i6dd32",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d7lajfey7588on2hq4i6dd32",
"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ey02ws19ddudhz34v7",
"routeId": "cmisc00ey02wr19ddbc4cqhfo",
"moleculeId": "d7lajfey7588on2hq4i6dd32",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495769\",\"rsmi\":\"O=[CH:14][c:15]1[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:23]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
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"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"children": [
{
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"moleculeId": "wb5e6m65mljk8c9tgzafmkbn",
"parentId": "cmisc00ey02ws19ddudhz34v7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495768\",\"rsmi\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:14]2)cc1>CC(=O)O.CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:14]1\"}",
"molecule": {
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"inchikey": "WIEJVMZWPIUWHO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCNC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06166015;;495767\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1\"}",
"molecule": {
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"inchikey": "MHRKPCRXBAHJGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCN(Cc2ccccc2)C1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"parentId": "cmisc00ez02wv19dd5dpg7cyx",
"isLeaf": false,
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"metadata": "{\"ID\":\"US06166015;;495766\",\"rsmi\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"}",
"molecule": {
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"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06166015;;495765\",\"rsmi\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"}",
"molecule": {
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"inchikey": "GXFFGHGZXQWFHG-UHFFFAOYSA-N",
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"children": [
{
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"molecule": {
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"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
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},
{
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"isLeaf": true,
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"molecule": {
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"smiles": "N"
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}
]
}
]
},
{
"id": "cmisc00ey02wu19ddi9ut8x8e",
"routeId": "cmisc00ey02wr19ddbc4cqhfo",
"moleculeId": "anr0t9bicasefijgq7r9dl2m",
"parentId": "cmisc00ey02ws19ddudhz34v7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anr0t9bicasefijgq7r9dl2m",
"inchikey": "LLMLNAVBOAMOEE-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(Cl)c1Cl"
},
"children": []
}
]
}
}