Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1
InChiKey
IZQDXGIJYRMDOU-GOSISDBHSA-N
Route Signature
cc8de09470ad126fb488ed4957a68a5997bfd34060d815584ab4fb183da2c5a3
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_06dd47a2d4c99849ccd51433",
"signature": "cc8de09470ad126fb488ed4957a68a5997bfd34060d815584ab4fb183da2c5a3",
"contentHash": "32351744e4a146b63249892278e85195258194da6cefb89e585a895f5f79b528",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_5d334981cc0645c17e968923",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00229",
"moleculeId": "sa_0da3c217247ea7243eee1968",
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0da3c217247ea7243eee1968",
"inchikey": "IZQDXGIJYRMDOU-GOSISDBHSA-N",
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12890",
"routeId": "sa_06dd47a2d4c99849ccd51433",
"moleculeId": "sa_0da3c217247ea7243eee1968",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "IZQDXGIJYRMDOU-GOSISDBHSA-N",
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1"
},
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1",
"reactionStepId": "sa_59633ce9c86da6fe09998804",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110034443A1;0143;1011112\",\"rsmi\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1\"},\"mapped_reaction_smiles\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1\"}",
"reactionStep": {
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"reactionHash": "bcd60d55234c3be0c9da740f7c6a291fbe569da011734187288bfb3f49bfea8d"
},
"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Cl"
},
"smiles": "CCS(=O)(=O)Cl",
"reactionStepId": null,
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},
{
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"molecule": {
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"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CNCC2)C(C)(C)C"
},
"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CNCC2)C(C)(C)C",
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"reactionStep": {
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"reactionHash": "80c5ec93e58e467d637402d988f286cf588c0a605c68ff239ede57367d46d6ab"
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},
"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CC2)C(C)(C)C",
"reactionStepId": "sa_3fe558189de4cf84d7349697",
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{
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