Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(CC2CC2c2ccc(Br)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChiKey
FPHMPWDWWVLZGU-UHFFFAOYSA-N
Route Content Hash
6f59760a776152f88b55f98b03cdfaf6ee0f698268e6f77fe8abc0e76a3eae6c
Route Signature
4f0e190816f68a9745d557b2ec29462a62d7809cd2386f1653e754f349f7f164
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": "cmisc0apw033u7qdd0mgxedwd",
"signature": "4f0e190816f68a9745d557b2ec29462a62d7809cd2386f1653e754f349f7f164",
"contentHash": "6f59760a776152f88b55f98b03cdfaf6ee0f698268e6f77fe8abc0e76a3eae6c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0apw033t7qdd4buwwon8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00325",
"moleculeId": "m0e7gleyyxlw3357xe8dthxk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m0e7gleyyxlw3357xe8dthxk",
"inchikey": "FPHMPWDWWVLZGU-UHFFFAOYSA-N",
"smiles": "CCn1c(CC2CC2c2ccc(Br)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0apx033v7qdd2oeqe1jx",
"routeId": "cmisc0apw033u7qdd0mgxedwd",
"moleculeId": "m0e7gleyyxlw3357xe8dthxk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150080412A1;0694;1667947\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1.[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[nH:6][n:18][c:19]1[CH2:20][CH:21]1[CH2:22][CH:23]1[c:24]1[cH:25][cH:26][c:27]([Br:28])[cH:29][cH:30]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[n:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]2)[n:18][c:19]1[CH2:20][CH:21]1[CH2:22][CH:23]1[c:24]1[cH:25][cH:26][c:27]([Br:28])[cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "FPHMPWDWWVLZGU-UHFFFAOYSA-N",
"smiles": "CCn1c(CC2CC2c2ccc(Br)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O"
},
"children": [
{
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"molecule": {
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"inchikey": "QZNQSIHCDAGZIA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(CBr)cc1"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20150080412A1;0693;1667946\",\"rsmi\":\"O=[C:8]([NH:7][NH:6][C:4]([NH:3][CH2:2][CH3:1])=[O:5])[CH2:9][CH:10]1[CH2:11][CH:12]1[c:13]1[cH:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1>CO.[K+].O>[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[nH:6][n:7][c:8]1[CH2:9][CH:10]1[CH2:11][CH:12]1[c:13]1[cH:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "CADMICCPIRQNQO-UHFFFAOYSA-N",
"smiles": "CCn1c(CC2CC2c2ccc(Br)cc2)n[nH]c1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150080412A1;0692;1667945\",\"rsmi\":\"[CH3:1][CH2:2][N:3]=[C:4]=[O:5].[NH2:6][NH:7][C:8](=[O:9])[CH2:10][CH:11]1[CH2:12][CH:13]1[c:14]1[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]1>C1CCOC1>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][NH:7][C:8](=[O:9])[CH2:10][CH:11]1[CH2:12][CH:13]1[c:14]1[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CCN=C=O"
},
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{
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"metadata": "{\"ID\":\"US20150080412A1;0691;1667944\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][CH:8]1[c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1.[NH2:1][NH2:2]>C1CCOC1.O.O=C(n1ccnc1)n1ccnc1>[NH2:1][NH:2][C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][CH:8]1[c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "WBXLGJSBLNVXIR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CC1CC1c1ccc(Br)cc1"
},
"children": [
{
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"routeId": "cmisc0apw033u7qdd0mgxedwd",
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20150080412A1;0690;1667943\",\"rsmi\":\"CCOC(C)=[O:1].N#[C:2][CH2:4][CH:5]1[CH2:6][CH:7]1[c:8]1[cH:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1.[OH2:3]>CCO.Cl.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH:5]1[CH2:6][CH:7]1[c:8]1[cH:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "O=C(O)CC1CC1c1ccc(Br)cc1"
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"molecule": {
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"smiles": "CCOC(C)=O"
},
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{
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"metadata": "{\"ID\":\"US20150080412A1;0689;1667942\",\"rsmi\":\"O[CH2:3][CH:4]1[CH2:5][CH:6]1[c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]1.[N:1]#[CH:2]>CCN(CC)CC.CCOC(C)=O.CS(=O)(=O)Cl.ClCCl.[K+]>[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][CH:6]1[c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]1\"}",
"molecule": {
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{
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{
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]
}
]
}
]
}
]
}
}