Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1(C)Oc2cccc(CBr)c2O1
InChiKey
IGLHLSQGCIYIQH-UHFFFAOYSA-N
Route Signature
8f91b3b4eec673b16a0bf10863291eba833984ff21fc5d69a1b5ceb906a5b8f0
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_758b5f1d33141b5907847629",
"signature": "8f91b3b4eec673b16a0bf10863291eba833984ff21fc5d69a1b5ceb906a5b8f0",
"contentHash": "176a1921f0afe62a35ee14fbe9838f1a5a95756aa26737b019cc7bbae692b050",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_50f862c873117f5b8311ef1e",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07646",
"moleculeId": "sa_5f4daee1d06041a34cc6c830",
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5f4daee1d06041a34cc6c830",
"inchikey": "IGLHLSQGCIYIQH-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8420",
"routeId": "sa_758b5f1d33141b5907847629",
"moleculeId": "sa_5f4daee1d06041a34cc6c830",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5f4daee1d06041a34cc6c830",
"inchikey": "IGLHLSQGCIYIQH-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1"
},
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1",
"reactionStepId": "sa_818537e670ea0894f7f0823c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090156575A1;1211;723991\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:12][cH:13][cH:14]2)[O:8]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH2:10][Br:11])[cH:12][cH:13][cH:14]2)[O:8]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:12][cH:13][cH:14]2)[O:8]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH2:10][Br:11])[cH:12][cH:13][cH:14]2)[O:8]1\"}",
"reactionStep": {
"id": "sa_818537e670ea0894f7f0823c",
"reactionHash": "627ba0ffeda2520d80a8dad5871dc250cc0a08021795182af973308d9e4867b9"
},
"children": [
{
"id": "8421",
"routeId": "sa_758b5f1d33141b5907847629",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8420",
"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": "8422",
"routeId": "sa_758b5f1d33141b5907847629",
"moleculeId": "sa_2641a1d625c36697148e8f99",
"parentId": "8420",
"isLeaf": false,
"molecule": {
"id": "sa_2641a1d625c36697148e8f99",
"inchikey": "TTYWEVONZFRGAI-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(C)c2O1"
},
"smiles": "CCC1(C)Oc2cccc(C)c2O1",
"reactionStepId": "sa_cfcfc5719175557bb9be1646",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090156575A1;1208;723990\",\"rsmi\":\"O[c:6]1[c:7]([OH:8])[c:9]([CH3:10])[cH:11][cH:12][cH:13]1.[CH3:1][CH2:2][C:3]([CH3:4])=[O:5]>Cc1ccccc1.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:11][cH:12][cH:13]2)[O:8]1\"},\"mapped_reaction_smiles\":\"O[c:6]1[c:7]([OH:8])[c:9]([CH3:10])[cH:11][cH:12][cH:13]1.[CH3:1][CH2:2][C:3]([CH3:4])=[O:5]>Cc1ccccc1.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:11][cH:12][cH:13]2)[O:8]1\"}",
"reactionStep": {
"id": "sa_cfcfc5719175557bb9be1646",
"reactionHash": "91ee0e0ec4d4c7469caa1028bbb092e2dedbf902cac66de66822a2707451bfee"
},
"children": [
{
"id": "8423",
"routeId": "sa_758b5f1d33141b5907847629",
"moleculeId": "sa_0b59f7546e93ad7c05c1ad0d",
"parentId": "8422",
"isLeaf": true,
"molecule": {
"id": "sa_0b59f7546e93ad7c05c1ad0d",
"inchikey": "PGSWEKYNAOWQDF-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1O"
},
"smiles": "Cc1cccc(O)c1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8424",
"routeId": "sa_758b5f1d33141b5907847629",
"moleculeId": "sa_e1d6f22027a20e5fd18e3da2",
"parentId": "8422",
"isLeaf": true,
"molecule": {
"id": "sa_e1d6f22027a20e5fd18e3da2",
"inchikey": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N",
"smiles": "CCC(C)=O"
},
"smiles": "CCC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}