Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1
InChiKey
BEJKRDDWNPMACI-UHFFFAOYSA-N
Route Signature
9d09bf238cb55ae2d7e65e1701acb975711600005800e2df73d462fa3154a84e
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b9596750dc07b2d1d32d1461",
"signature": "9d09bf238cb55ae2d7e65e1701acb975711600005800e2df73d462fa3154a84e",
"contentHash": "9eb1372dc41f759c04e2da0033bc8fab006b717bcc2a7221936a0a0e376f1a92",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_706e387c4c751bf5c9487468",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00626",
"moleculeId": "sa_58e98841ed0729bae39c8682",
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_58e98841ed0729bae39c8682",
"inchikey": "BEJKRDDWNPMACI-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13635",
"routeId": "sa_b9596750dc07b2d1d32d1461",
"moleculeId": "sa_58e98841ed0729bae39c8682",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "BEJKRDDWNPMACI-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1"
},
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1",
"reactionStepId": "sa_9b49c2220e169a66492c73ab",
"template": null,
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"reactionStep": {
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"children": [
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"isLeaf": false,
"molecule": {
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"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CNCCO1"
},
"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CNCCO1",
"reactionStepId": "sa_60ed8e0ffebe7611a3caddf4",
"template": null,
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"reactionStep": {
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"reactionHash": "87d08011a6c623223236d1e0af6a0d5b5e0e6f39f7acaefd1d0c6824ee5b510c"
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"moleculeId": "sa_837271024018a0b3768cd57a",
"parentId": "13636",
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"molecule": {
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"inchikey": "REQQFSGHFORUFI-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CN(C(=O)OC(C)(C)C)CCO1"
},
"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CN(C(=O)OC(C)(C)C)CCO1",
"reactionStepId": "sa_66ca4a9e41363cc96be972d0",
"template": null,
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"reactionStep": {
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"children": [
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"moleculeId": "sa_b9eebaf153d67a1b2f3b4e82",
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"molecule": {
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"inchikey": "LGWMTRPJZFEWCX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1"
},
"smiles": "CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1",
"reactionStepId": null,
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{
"id": "13639",
"routeId": "sa_b9596750dc07b2d1d32d1461",
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"parentId": "13637",
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"molecule": {
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"inchikey": "RXYLWTCGXMDZTF-UHFFFAOYSA-N",
"smiles": "CNCc1ccc2c(n1)NC(=O)CS2"
},
"smiles": "CNCc1ccc2c(n1)NC(=O)CS2",
"reactionStepId": "sa_9772ef56c685e1adff4f9b20",
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"metadata": "{\"annotations\":{\"ID\":\"US20070254872A1;0311;515087\",\"rsmi\":\"O=[CH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2.[CH3:1][NH2:2]>CO.ClCCl.B.[Na+]>[CH3:1][NH:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2\"},\"mapped_reaction_smiles\":\"O=[CH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2.[CH3:1][NH2:2]>CO.ClCCl.B.[Na+]>[CH3:1][NH:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2\"}",
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{
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"smiles": "O=Cc1ccc2c(n1)NC(=O)CS2"
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"metadata": "{\"annotations\":{\"ID\":\"US20070254872A1;0187;515038\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2>C1CCOC1.ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2>C1CCOC1.ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2\"}",
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}
}