Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1
InChiKey
WXVLJKBJGHLGDW-UHFFFAOYSA-N
Route Signature
d9b48d95c83f2e3c9fe8f7fadde8ee064d17453d94b006a1da7398c7163539bb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_96ee0ccac6caa27c3d9c7e27",
"signature": "d9b48d95c83f2e3c9fe8f7fadde8ee064d17453d94b006a1da7398c7163539bb",
"contentHash": "b8a6c9d97bc33cfc5dabc1410455daee735088f39d3083b57a6ac5d8c6132624",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_cee0aa4062bda3827c1cfb4d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08907",
"moleculeId": "sa_5c1e2c0a35bf6feed2df9099",
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5c1e2c0a35bf6feed2df9099",
"inchikey": "WXVLJKBJGHLGDW-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8722",
"routeId": "sa_96ee0ccac6caa27c3d9c7e27",
"moleculeId": "sa_5c1e2c0a35bf6feed2df9099",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5c1e2c0a35bf6feed2df9099",
"inchikey": "WXVLJKBJGHLGDW-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1"
},
"smiles": "CCc1ccc(OC)c(-c2ccc(O)c(C(=O)CCl)c2)c1",
"reactionStepId": "sa_524562af391032d016325623",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05053548;;238559\",\"rsmi\":\"C[O:14][c:13]1[cH:8][cH:7][c:6](-[c:5]2[cH:4][c:3]([CH2:2][CH3:1])[cH:21][cH:20][c:17]2[O:18][CH3:19])[cH:16][cH:15]1.Cl[C:9](=[O:10])[CH2:11][Cl:12]>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[CH2:11][Cl:12])[c:13]([OH:14])[cH:15][cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"C[O:14][c:13]1[cH:8][cH:7][c:6](-[c:5]2[cH:4][c:3]([CH2:2][CH3:1])[cH:21][cH:20][c:17]2[O:18][CH3:19])[cH:16][cH:15]1.Cl[C:9](=[O:10])[CH2:11][Cl:12]>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[CH2:11][Cl:12])[c:13]([OH:14])[cH:15][cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_524562af391032d016325623",
"reactionHash": "9b83a1f7d06a6447ffa86a486418a9e59122d7eedcf51e67a598b8bc6994d600"
},
"children": [
{
"id": "8723",
"routeId": "sa_96ee0ccac6caa27c3d9c7e27",
"moleculeId": "sa_9d9eaada1ed5e9480530f12a",
"parentId": "8722",
"isLeaf": false,
"molecule": {
"id": "sa_9d9eaada1ed5e9480530f12a",
"inchikey": "PDYSIMKNJMLNOM-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(-c2ccc(OC)cc2)c1"
},
"smiles": "CCc1ccc(OC)c(-c2ccc(OC)cc2)c1",
"reactionStepId": "sa_79a45d24abe362861f62be48",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05053548;;238551\",\"rsmi\":\"Br[c:5]1[cH:4][c:3]([CH2:2][CH3:1])[cH:18][cH:17][c:14]1[O:15][CH3:16].Br[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1CCOC1.ClCl.Cl[Ni]Cl.O.Cl.[Mg].N>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[c:14]([O:15][CH3:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Br[c:5]1[cH:4][c:3]([CH2:2][CH3:1])[cH:18][cH:17][c:14]1[O:15][CH3:16].Br[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1CCOC1.ClCl.Cl[Ni]Cl.O.Cl.[Mg].N>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[c:14]([O:15][CH3:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_79a45d24abe362861f62be48",
"reactionHash": "91eeb1737fde60f0480b6bfa371281802b4b7896da4536a0766b4f9a75c4709b"
},
"children": [
{
"id": "8724",
"routeId": "sa_96ee0ccac6caa27c3d9c7e27",
"moleculeId": "sa_bab9d3344774edd315e9149e",
"parentId": "8723",
"isLeaf": true,
"molecule": {
"id": "sa_bab9d3344774edd315e9149e",
"inchikey": "QJPJQTDYNZXKQF-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1"
},
"smiles": "COc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8725",
"routeId": "sa_96ee0ccac6caa27c3d9c7e27",
"moleculeId": "sa_ce70f19913e60e6c621e67e1",
"parentId": "8723",
"isLeaf": true,
"molecule": {
"id": "sa_ce70f19913e60e6c621e67e1",
"inchikey": "VPDXTNZWHRBQJL-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)c(Br)c1"
},
"smiles": "CCc1ccc(OC)c(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8726",
"routeId": "sa_96ee0ccac6caa27c3d9c7e27",
"moleculeId": "sa_9bcb79a40efded362b9313ac",
"parentId": "8722",
"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": []
}
]
}
}