Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC
InChiKey
BJQXQAHCJJCWSE-UHFFFAOYSA-N
Route Signature
c9cb83c805b19dcbf0ac0a5cee5718faba38acac2abdc8a6f2251c959f0fbc60
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_846fd17d321e211367d923db",
"signature": "c9cb83c805b19dcbf0ac0a5cee5718faba38acac2abdc8a6f2251c959f0fbc60",
"contentHash": "89bc9f58f0b7bb778d01d50d9df3ae3a4ca1b6c5a4c796337ef1e588f584ca6c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a1b80db49b40fdaa1a72945e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05453",
"moleculeId": "sa_e5dfbd387f6de97c13101a83",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e5dfbd387f6de97c13101a83",
"inchikey": "BJQXQAHCJJCWSE-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15712",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_e5dfbd387f6de97c13101a83",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e5dfbd387f6de97c13101a83",
"inchikey": "BJQXQAHCJJCWSE-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC"
},
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1CBr)OC",
"reactionStepId": "sa_d7505025409647a1e479fb17",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05710139;;396030\",\"rsmi\":\"O=C1CCC(=O)N1[Br:18].[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:19][CH3:20]>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][Br:18])[O:19][CH3:20]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:18].[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:19][CH3:20]>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][Br:18])[O:19][CH3:20]\"}",
"reactionStep": {
"id": "sa_d7505025409647a1e479fb17",
"reactionHash": "5de386a342c4bd6f261dbd268a93569d5b415cb3820e69f7f440ee4226ab6133"
},
"children": [
{
"id": "15713",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "15712",
"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": []
},
{
"id": "15714",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_3023978d665850397f30bf5f",
"parentId": "15712",
"isLeaf": false,
"molecule": {
"id": "sa_3023978d665850397f30bf5f",
"inchikey": "YLIVVUYKIMCSIV-UHFFFAOYSA-N",
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1C)OC"
},
"smiles": "COP(=O)(Cc1cc2cc(Cl)ccc2nc1C)OC",
"reactionStepId": "sa_ced79a90deddb7ed549e319c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05710139;;396029\",\"rsmi\":\"Br[CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17].C[O:4][P:3]([O:2][CH3:1])[O:18][CH3:19]>Cc1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:18][CH3:19]\"},\"mapped_reaction_smiles\":\"Br[CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17].C[O:4][P:3]([O:2][CH3:1])[O:18][CH3:19]>Cc1ccccc1>[CH3:1][O:2][P:3](=[O:4])([CH2:5][c:6]1[cH:7][c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][c:14]2[n:15][c:16]1[CH3:17])[O:18][CH3:19]\"}",
"reactionStep": {
"id": "sa_ced79a90deddb7ed549e319c",
"reactionHash": "75290bbd15b2a2623c3e2e3ac1c0eafcad474f451c690f5d3b4b067cf9f11936"
},
"children": [
{
"id": "15715",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_54698e152cd2e919fcd457e0",
"parentId": "15714",
"isLeaf": true,
"molecule": {
"id": "sa_54698e152cd2e919fcd457e0",
"inchikey": "CYTQBVOFDCPGCX-UHFFFAOYSA-N",
"smiles": "COP(OC)OC"
},
"smiles": "COP(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15716",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_1df2a1be5ba88b4674b8cb82",
"parentId": "15714",
"isLeaf": false,
"molecule": {
"id": "sa_1df2a1be5ba88b4674b8cb82",
"inchikey": "LRCHDGMYXAMXFU-UHFFFAOYSA-N",
"smiles": "Cc1nc2ccc(Cl)cc2cc1CBr"
},
"smiles": "Cc1nc2ccc(Cl)cc2cc1CBr",
"reactionStepId": "sa_3239b4a91e58a6a6c2316595",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05710139;;396028\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH3:13]>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH2:13][Br:14]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH3:13]>ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[cH:11][c:12]1[CH2:13][Br:14]\"}",
"reactionStep": {
"id": "sa_3239b4a91e58a6a6c2316595",
"reactionHash": "9e7d57c1941f4a7aacbdbfce690f971ccad965ce770eb7c6870d7e386b100682"
},
"children": [
{
"id": "15717",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_3293e64385c85f31c627c32b",
"parentId": "15716",
"isLeaf": true,
"molecule": {
"id": "sa_3293e64385c85f31c627c32b",
"inchikey": "DFECZSOVQYAMGB-UHFFFAOYSA-N",
"smiles": "Cc1cc2cc(Cl)ccc2nc1C"
},
"smiles": "Cc1cc2cc(Cl)ccc2nc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15718",
"routeId": "sa_846fd17d321e211367d923db",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "15716",
"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": []
}
]
}
]
}
]
}
}