Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2
InChiKey
WYEGQEIHTOJWPF-UHFFFAOYSA-N
Route Signature
61324b14d3e796f24c0bab6ddf166600b2a20a665652d820f9f534a1ae8e5f02
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5803d7b310563804037c2e65",
"signature": "61324b14d3e796f24c0bab6ddf166600b2a20a665652d820f9f534a1ae8e5f02",
"contentHash": "d6d51dadfd83299e8177058a7c64ad999071f69c18753ee48deee84bb08aa57b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_2adc1da42de7be7be8667550",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01817",
"moleculeId": "sa_9f15a2e6ca78d4fdb8032717",
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9f15a2e6ca78d4fdb8032717",
"inchikey": "WYEGQEIHTOJWPF-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6044",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_9f15a2e6ca78d4fdb8032717",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9f15a2e6ca78d4fdb8032717",
"inchikey": "WYEGQEIHTOJWPF-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2"
},
"smiles": "Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)NCCO2",
"reactionStepId": "sa_b4dcf9d2f42cb41522af1bc9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150197519A1;0193;1722084\",\"rsmi\":\"Br[c:7]1[c:2]([CH3:1])[cH:3][c:4]2[c:5]([cH:6]1)[NH:17][CH2:18][CH2:19][O:20]2.CC1(C)OB([B:8]2[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[B:8]1[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]1)[NH:17][CH2:18][CH2:19][O:20]2\"},\"mapped_reaction_smiles\":\"Br[c:7]1[c:2]([CH3:1])[cH:3][c:4]2[c:5]([cH:6]1)[NH:17][CH2:18][CH2:19][O:20]2.CC1(C)OB([B:8]2[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[B:8]1[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]1)[NH:17][CH2:18][CH2:19][O:20]2\"}",
"reactionStep": {
"id": "sa_b4dcf9d2f42cb41522af1bc9",
"reactionHash": "78bc4282de070b71fa34bf635d489456371da31cddf98142bacea1a45ec36d27"
},
"children": [
{
"id": "6045",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "6044",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6046",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_674db8d9f881316e39f2edf6",
"parentId": "6044",
"isLeaf": false,
"molecule": {
"id": "sa_674db8d9f881316e39f2edf6",
"inchikey": "UGOYGTQAWHVGKH-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)NCCO2"
},
"smiles": "Cc1cc2c(cc1Br)NCCO2",
"reactionStepId": "sa_142091ecacf2fdcdf3bc3a16",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150197519A1;0191;1722083\",\"rsmi\":\"O=[C:10]1[NH:9][c:5]2[c:4]([cH:3][c:2]([CH3:1])[c:7]([Br:8])[cH:6]2)[O:12][CH2:11]1>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][CH2:10][CH2:11][O:12]2\"},\"mapped_reaction_smiles\":\"O=[C:10]1[NH:9][c:5]2[c:4]([cH:3][c:2]([CH3:1])[c:7]([Br:8])[cH:6]2)[O:12][CH2:11]1>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][CH2:10][CH2:11][O:12]2\"}",
"reactionStep": {
"id": "sa_142091ecacf2fdcdf3bc3a16",
"reactionHash": "a0428d228ed511940ea3b65e389c16f5582d85a8943d9f4a221e4532d541e8d8"
},
"children": [
{
"id": "6047",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_1ebe8b47a863b6ac1fc9215b",
"parentId": "6046",
"isLeaf": false,
"molecule": {
"id": "sa_1ebe8b47a863b6ac1fc9215b",
"inchikey": "SCUNUWJOWYBDBP-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(cc1Br)NC(=O)CO2"
},
"smiles": "Cc1cc2c(cc1Br)NC(=O)CO2",
"reactionStepId": "sa_058ea10548eea19154e3e738",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150197519A1;0189;1722082\",\"rsmi\":\"Br[Br:8].[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:9][C:10](=[O:11])[CH2:12][O:13]2>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][C:10](=[O:11])[CH2:12][O:13]2\"},\"mapped_reaction_smiles\":\"Br[Br:8].[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:9][C:10](=[O:11])[CH2:12][O:13]2>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[Br:8])[NH:9][C:10](=[O:11])[CH2:12][O:13]2\"}",
"reactionStep": {
"id": "sa_058ea10548eea19154e3e738",
"reactionHash": "90d126d23f23f2e4bc5d72069892b8e91d2e35e0cf54e269640086ad2a6be29e"
},
"children": [
{
"id": "6048",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "6047",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6049",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_03b76dc10d886fafb0d9c8b8",
"parentId": "6047",
"isLeaf": false,
"molecule": {
"id": "sa_03b76dc10d886fafb0d9c8b8",
"inchikey": "XFJYLKINYUFREU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)OCC(O)=N2"
},
"smiles": "Cc1ccc2c(c1)OCC(=O)N2",
"reactionStepId": "sa_5a57e5d9635c14638543d245",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150197519A1;0187;1722081\",\"rsmi\":\"Cl[C:9](=[O:10])[CH2:11]Cl.[CH3:1][c:2]1[cH:3][c:4]([OH:12])[c:5]([NH2:8])[cH:6][cH:7]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:10])[CH2:11][O:12]2\"},\"mapped_reaction_smiles\":\"Cl[C:9](=[O:10])[CH2:11]Cl.[CH3:1][c:2]1[cH:3][c:4]([OH:12])[c:5]([NH2:8])[cH:6][cH:7]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:10])[CH2:11][O:12]2\"}",
"reactionStep": {
"id": "sa_5a57e5d9635c14638543d245",
"reactionHash": "44397046b5bfe75d2725403151693846c4b3ee0d742e262f3d93e25ea1c6bdc9"
},
"children": [
{
"id": "6050",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_371ad5a5ef04866af810abdd",
"parentId": "6049",
"isLeaf": true,
"molecule": {
"id": "sa_371ad5a5ef04866af810abdd",
"inchikey": "HCPJEHJGFKWRFM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(O)c1"
},
"smiles": "Cc1ccc(N)c(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6051",
"routeId": "sa_5803d7b310563804037c2e65",
"moleculeId": "sa_9bcb79a40efded362b9313ac",
"parentId": "6049",
"isLeaf": true,
"molecule": {
"id": "sa_9bcb79a40efded362b9313ac",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"smiles": "O=C(Cl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}