Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1
InChiKey
IHVHFUVAPOBOHU-UHFFFAOYSA-N
Route Signature
611027e298747a553e5bcad8b3d91248f38ce337f00a1f2a349d1292956a4f5f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3e15c28185abf313e14a09df",
"signature": "611027e298747a553e5bcad8b3d91248f38ce337f00a1f2a349d1292956a4f5f",
"contentHash": "3ce91f58ae06020cffa951978ef29de6557dd1ebc91138dadc3d10d4be71b541",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_8a50ad637e24dc3df2004472",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04360",
"moleculeId": "sa_2b52152296ef78c45b27a80e",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2b52152296ef78c45b27a80e",
"inchikey": "IHVHFUVAPOBOHU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7273",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_2b52152296ef78c45b27a80e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2b52152296ef78c45b27a80e",
"inchikey": "IHVHFUVAPOBOHU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1"
},
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(=O)c1ccccc1",
"reactionStepId": "sa_e4ac553b7472c20e226c0934",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090029976A1;0447;659825\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>ClCCl.O=[Mn]=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([C:10](=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>ClCCl.O=[Mn]=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([C:10](=[O:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"}",
"reactionStep": {
"id": "sa_e4ac553b7472c20e226c0934",
"reactionHash": "a21b23c1de4d3dbb902daa6fc5a4207754f537ed071fad249e3a9dba8ad0421f"
},
"children": [
{
"id": "7274",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_fb97b3fba9186f7c6a78fcd1",
"parentId": "7273",
"isLeaf": false,
"molecule": {
"id": "sa_fb97b3fba9186f7c6a78fcd1",
"inchikey": "MOCUFPDSYPSINM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(O)c1ccccc1"
},
"smiles": "CCOC(=O)COc1cc(OC)c(Cl)cc1C(O)c1ccccc1",
"reactionStepId": "sa_d90a2823446377f9fd0f6d54",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090029976A1;0445;659824\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>CC#N.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1>CC#N.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([CH:10]([OH:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[c:21]([O:22][CH3:23])[cH:24]1\"}",
"reactionStep": {
"id": "sa_d90a2823446377f9fd0f6d54",
"reactionHash": "9b87c485229c78b48996a96a099bfc5ea2619858db924a124126b19d10dadaea"
},
"children": [
{
"id": "7275",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_8f29dda2dd6151b1fd42aa98",
"parentId": "7274",
"isLeaf": false,
"molecule": {
"id": "sa_8f29dda2dd6151b1fd42aa98",
"inchikey": "OVCNOBAETGGIMQ-UHFFFAOYSA-N",
"smiles": "COc1cc(O)c(C(O)c2ccccc2)cc1Cl"
},
"smiles": "COc1cc(O)c(C(O)c2ccccc2)cc1Cl",
"reactionStepId": "sa_57451e1d9c36440821601fb2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090029976A1;0443;659823\",\"rsmi\":\"Br[Mg][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:16][c:17]1[Cl:18]>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]([OH:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]1[Cl:18]\"},\"mapped_reaction_smiles\":\"Br[Mg][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:16][c:17]1[Cl:18]>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]([OH:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]1[Cl:18]\"}",
"reactionStep": {
"id": "sa_57451e1d9c36440821601fb2",
"reactionHash": "806f22ab8488588e6dd200c7d2c41c44fdcc4d42f5545695458894a9bb9a9e76"
},
"children": [
{
"id": "7276",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_eea5395d54e06a9c4a79ce0d",
"parentId": "7275",
"isLeaf": true,
"molecule": {
"id": "sa_eea5395d54e06a9c4a79ce0d",
"inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1ccccc1"
},
"smiles": "[Br][Mg][c]1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7277",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_3f35a3752d8880b27cc64089",
"parentId": "7275",
"isLeaf": false,
"molecule": {
"id": "sa_3f35a3752d8880b27cc64089",
"inchikey": "ZZMHVBPSRKMWLT-UHFFFAOYSA-N",
"smiles": "COc1cc(O)c(C=O)cc1Cl"
},
"smiles": "COc1cc(O)c(C=O)cc1Cl",
"reactionStepId": "sa_7dc0c4005af50addf0a9d282",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090029976A1;0386;659813\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:12].[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1>CC#N.O=[N+]([O-])O.N>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][c:11]1[Cl:12]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Cl:12].[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1>CC#N.O=[N+]([O-])O.N>[CH3:1][O:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([CH:8]=[O:9])[cH:10][c:11]1[Cl:12]\"}",
"reactionStep": {
"id": "sa_7dc0c4005af50addf0a9d282",
"reactionHash": "5d64acef8b7a54c8edfd8cdead23f297d5224f630a5d4559877fb93c1c922429"
},
"children": [
{
"id": "7278",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_a576f9b9a2caa305053d217d",
"parentId": "7277",
"isLeaf": true,
"molecule": {
"id": "sa_a576f9b9a2caa305053d217d",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"smiles": "O=C1CCC(=O)N1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7279",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_d4e6adb3607b5a30e157f2b8",
"parentId": "7277",
"isLeaf": true,
"molecule": {
"id": "sa_d4e6adb3607b5a30e157f2b8",
"inchikey": "WZUODJNEIXSNEU-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c(O)c1"
},
"smiles": "COc1ccc(C=O)c(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7280",
"routeId": "sa_3e15c28185abf313e14a09df",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "7274",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}