Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CBr)cc(CCO)c1
InChiKey
BHJGIAMGOSJCFL-UHFFFAOYSA-N
Route Signature
569d22eb82f1e64d37b2aadc805155d0c624729a65f8e99259314d1ea5f88477
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_575db6e5796017a93379b1a5",
"signature": "569d22eb82f1e64d37b2aadc805155d0c624729a65f8e99259314d1ea5f88477",
"contentHash": "d8ee88e5a3f7a538c19c578d2e69cb632f690bc3553805b7034bb7710c08516e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c8e6715416aad5f3cf613e54",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09491",
"moleculeId": "sa_88de25c3abe7cc233f11a637",
"smiles": "Cc1cc(CBr)cc(CCO)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_88de25c3abe7cc233f11a637",
"inchikey": "BHJGIAMGOSJCFL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CCO)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16588",
"routeId": "sa_575db6e5796017a93379b1a5",
"moleculeId": "sa_88de25c3abe7cc233f11a637",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_88de25c3abe7cc233f11a637",
"inchikey": "BHJGIAMGOSJCFL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CCO)c1"
},
"smiles": "Cc1cc(CBr)cc(CCO)c1",
"reactionStepId": "sa_e66ed7a7ded58ffcd8940554",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08455483B2;0504;1329371\",\"rsmi\":\"O=[C:6]([CH2:5][c:4]1[cH:3][c:2]([CH3:1])[cH:12][c:9]([CH2:10][Br:11])[cH:8]1)[OH:7]>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][CH2:6][OH:7])[cH:8][c:9]([CH2:10][Br:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([CH2:5][c:4]1[cH:3][c:2]([CH3:1])[cH:12][c:9]([CH2:10][Br:11])[cH:8]1)[OH:7]>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][CH2:6][OH:7])[cH:8][c:9]([CH2:10][Br:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_e66ed7a7ded58ffcd8940554",
"reactionHash": "b5a4338ebd09ca0a8e195ba8140ab997be157c0f768d080451a5353ab1d3a4bf"
},
"children": [
{
"id": "16589",
"routeId": "sa_575db6e5796017a93379b1a5",
"moleculeId": "sa_e21b799c8e2f333cc6fc5200",
"parentId": "16588",
"isLeaf": false,
"molecule": {
"id": "sa_e21b799c8e2f333cc6fc5200",
"inchikey": "OGCZOGOPQXFHFQ-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CC(=O)O)c1"
},
"smiles": "Cc1cc(CBr)cc(CC(=O)O)c1",
"reactionStepId": "sa_96ed7fee1c2dd99259d6ea90",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08455483B2;0502;1329370\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH3:11])[cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.CCOC(C)=O>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH2:11][Br:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH3:11])[cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.CCOC(C)=O>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH2:11][Br:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_96ed7fee1c2dd99259d6ea90",
"reactionHash": "432d5f42935ca9653e87836734ddb0b443e0a68f9cc3623a430e36467f4fbb66"
},
"children": [
{
"id": "16590",
"routeId": "sa_575db6e5796017a93379b1a5",
"moleculeId": "sa_c1184209ece15a3f3ad4f8e5",
"parentId": "16589",
"isLeaf": true,
"molecule": {
"id": "sa_c1184209ece15a3f3ad4f8e5",
"inchikey": "HDNBKTWQBJJYPD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(CC(=O)O)c1"
},
"smiles": "Cc1cc(C)cc(CC(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16591",
"routeId": "sa_575db6e5796017a93379b1a5",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "16589",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}