Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OC1CCCC1(N)CNc1ccc(C#N)c(Cl)c1C
InChiKey
ZYQQDZOBVMNFJG-UHFFFAOYSA-N
Route Signature
ed1bdc397e818b10fd434f71c3f278ef8c31c91c763911305b5360ac70f13293
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d9cb2f8e88efdf92d2586636",
"signature": "ed1bdc397e818b10fd434f71c3f278ef8c31c91c763911305b5360ac70f13293",
"contentHash": "dd3e4d9da2a77062f4639d27af18246c5fac56e25a58b96365914d24e4750876",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_54b25517ab4721da008cc96a",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00076",
"moleculeId": "sa_a7e9c157b9892ade3d252562",
"smiles": "CC(=O)OC1CCCC1(N)CNc1ccc(C#N)c(Cl)c1C",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a7e9c157b9892ade3d252562",
"inchikey": "ZYQQDZOBVMNFJG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCCC1(N)CNc1ccc(C#N)c(Cl)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17600",
"routeId": "sa_d9cb2f8e88efdf92d2586636",
"moleculeId": "sa_a7e9c157b9892ade3d252562",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a7e9c157b9892ade3d252562",
"inchikey": "ZYQQDZOBVMNFJG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCCC1(N)CNc1ccc(C#N)c(Cl)c1C"
},
"smiles": "CC(=O)OC1CCCC1(N)CNc1ccc(C#N)c(Cl)c1C",
"reactionStepId": "sa_0781d501a9dbddf256db7d1b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150299120A1;0863;1772552\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:10][C:9]1([CH2:11][NH:12][c:13]2[c:14]([CH3:15])[c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]2)[CH:5]([O:4][C:2]([CH3:1])=[O:3])[CH2:6][CH2:7][CH2:8]1>ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9]1([NH2:10])[CH2:11][NH:12][c:13]1[c:14]([CH3:15])[c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:10][C:9]1([CH2:11][NH:12][c:13]2[c:14]([CH3:15])[c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]2)[CH:5]([O:4][C:2]([CH3:1])=[O:3])[CH2:6][CH2:7][CH2:8]1>ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9]1([NH2:10])[CH2:11][NH:12][c:13]1[c:14]([CH3:15])[c:16]([Cl:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]1\"}",
"reactionStep": {
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"reactionHash": "ab152e80dcf23e280d0445469b34253b8b42beda45d3c7a7bf904c0bbb51fa7d"
},
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"moleculeId": "sa_05bc9f6f78b6d85bca3c2f20",
"parentId": "17600",
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"molecule": {
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"inchikey": "OVVJWGZPUBVLEW-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCCC1(CNc1ccc(C#N)c(Cl)c1C)NC(=O)OC(C)(C)C"
},
"smiles": "CC(=O)OC1CCCC1(CNc1ccc(C#N)c(Cl)c1C)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_3228c8440979a3479736d4bf",
"template": null,
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"molecule": {
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"inchikey": "OXHDPTHDILMLDY-UHFFFAOYSA-N",
"smiles": "Cc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O)ccc(C#N)c1Cl"
},
"smiles": "Cc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O)ccc(C#N)c1Cl",
"reactionStepId": "sa_2db0ed0d2af4e2860b43514d",
"template": null,
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"reactionHash": "0f5fffa76984a16e72886f61ecf1cceb7dc90993f05038fbd0e0ebe943bd1971"
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"moleculeId": "sa_666eb0e4d27ed5f8173c3432",
"parentId": "17602",
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"molecule": {
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"inchikey": "JQOSBVJZLGFUGH-UHFFFAOYSA-N",
"smiles": "Cc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl"
},
"smiles": "Cc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl",
"reactionStepId": "sa_3a575e90abddd71ad631cacb",
"template": null,
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"smiles": "CC(C)(C)OC(=O)NC1(C=O)CCCC1O[Si](C)(C)C(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)NC1(C=O)CCCC1O[Si](C)(C)C(C)(C)C",
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},
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"reactionStepId": "sa_7ca8de47603c23afc4373d86",
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