Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChiKey
WOMSDXPGHHBLDJ-UHFFFAOYSA-N
Route Signature
0470c07ea0490a03a88edcc022135949d6c47161065feffa0562aa5da1403404
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b58342261c55ec8376f1840c",
"signature": "0470c07ea0490a03a88edcc022135949d6c47161065feffa0562aa5da1403404",
"contentHash": "c3f214b27e35eeb4b4f864545a156a44ba634af0faacfed0215e03f637a46b6c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_22210186c5ef27c2697e7ae2",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05806",
"moleculeId": "sa_a70d871e1132a38677a1f1fa",
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a70d871e1132a38677a1f1fa",
"inchikey": "WOMSDXPGHHBLDJ-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15770",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_a70d871e1132a38677a1f1fa",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a70d871e1132a38677a1f1fa",
"inchikey": "WOMSDXPGHHBLDJ-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1"
},
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1",
"reactionStepId": "sa_273eed426a57aed8174403ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050038072A1;1017;229426\",\"rsmi\":\"O[CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:30]([Br:31])[cH:29][c:27]([Br:28])[cH:26]1.[NH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25]1>CCN(C(C)C)C(C)C.Cl.ClCCl.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][N:6]2[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:25]2)[cH:26][c:27]([Br:28])[cH:29][c:30]1[Br:31]\"},\"mapped_reaction_smiles\":\"O[CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:30]([Br:31])[cH:29][c:27]([Br:28])[cH:26]1.[NH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25]1>CCN(C(C)C)C(C)C.Cl.ClCCl.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][N:6]2[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:25]2)[cH:26][c:27]([Br:28])[cH:29][c:30]1[Br:31]\"}",
"reactionStep": {
"id": "sa_273eed426a57aed8174403ff",
"reactionHash": "14bc7770003fbe6b3ca0dc34e04c499defa1c4c2ea804a38ad6c789e0ecdb8ef"
},
"children": [
{
"id": "15771",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_914ed7b67b217d17139af1a7",
"parentId": "15770",
"isLeaf": false,
"molecule": {
"id": "sa_914ed7b67b217d17139af1a7",
"inchikey": "BCQYUEFDIUBINC-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CO"
},
"smiles": "COc1c(Br)cc(Br)cc1CO",
"reactionStepId": "sa_d95c3c5d84a9446331d2a2a1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050038072A1;0991;229420\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>C1CCOC1.CCO.CCOC(C)=O.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][OH:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>C1CCOC1.CCO.CCOC(C)=O.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][OH:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"}",
"reactionStep": {
"id": "sa_d95c3c5d84a9446331d2a2a1",
"reactionHash": "1e6a4b36a3c20866371414c62a03f69b08406f6b8e407f077118dd621067145b"
},
"children": [
{
"id": "15772",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_c387d3ffec1dd6ffc102545e",
"parentId": "15771",
"isLeaf": false,
"molecule": {
"id": "sa_c387d3ffec1dd6ffc102545e",
"inchikey": "NJFNLMDSRHQQNR-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1C=O"
},
"smiles": "COc1c(Br)cc(Br)cc1C=O",
"reactionStepId": "sa_0565b1dd7a4490b4905dc358",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050038072A1;0988;229419\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"}",
"reactionStep": {
"id": "sa_0565b1dd7a4490b4905dc358",
"reactionHash": "f2b86795e545020b810584cc26ff69ba229d7fcba994e2de24f762538b3b2fbe"
},
"children": [
{
"id": "15773",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "15772",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15774",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_33640eb92ca015a232b7b37e",
"parentId": "15772",
"isLeaf": true,
"molecule": {
"id": "sa_33640eb92ca015a232b7b37e",
"inchikey": "JHZOXYGFQMROFJ-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)cc(Br)c1O"
},
"smiles": "O=Cc1cc(Br)cc(Br)c1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15775",
"routeId": "sa_b58342261c55ec8376f1840c",
"moleculeId": "sa_290623b773a1419253a53673",
"parentId": "15770",
"isLeaf": true,
"molecule": {
"id": "sa_290623b773a1419253a53673",
"inchikey": "QQIYQMLCWKSFDN-UHFFFAOYSA-N",
"smiles": "O=C1CCNCC1C(c1ccccc1)c1ccccc1"
},
"smiles": "O=C1CCNCC1C(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}