Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O
InChiKey
BSLWIWQLYAJOEU-UHFFFAOYSA-N
Route Signature
803a993e5a5f6159840dd737bac52427b51737c2fd923f2070fd1bf8a2314b3b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d3o01mna8dds3m8k7w5",
"signature": "e325ebde35a5f7174de26fc8581087dca3cdcf97239827288c656e50a7c961b4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d3l01mba8ddmw2tyx5y",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01286",
"moleculeId": "qeih6wfp177sm7zq49kw87an",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qeih6wfp177sm7zq49kw87an",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d3o01moa8ddlc740191",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "qeih6wfp177sm7zq49kw87an",
"parentId": null,
"reactionStepId": "fapqzl7lxqushzfe7u6i522l",
"isLeaf": false,
"molecule": {
"id": "qeih6wfp177sm7zq49kw87an",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"reactionStep": {
"id": "fapqzl7lxqushzfe7u6i522l",
"reactionHash": "d16eba7b0ddabf90a698bfca0ff85750aed13550740be5493176d41c6d24097b",
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0572;932684\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1.[CH3:1][OH:2]>CC(Cl)Cl.CN(C)C=O.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0d3p01mpa8dde7lnjjer",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0d3o01moa8ddlc740191",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d3p01mqa8dd0p6ylnxk",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "lmes4tyyxucwbcz5rxjf6whg",
"parentId": "cmisc0d3o01moa8ddlc740191",
"reactionStepId": "ewj6897nsrb1lk7ouesoqb9a",
"isLeaf": false,
"molecule": {
"id": "lmes4tyyxucwbcz5rxjf6whg",
"inchikey": "YHAROVQMKOHEHB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"reactionStep": {
"id": "ewj6897nsrb1lk7ouesoqb9a",
"reactionHash": "fa82bb07975c0a6882e6c2a8d95c372f1aa0ae722460cb31545945ac8cd9f740",
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0571;932683\",\"rsmi\":\"Cl[CH2:15][CH2:14][CH2:13][S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:16]1)(=[O:11])=[O:12]>C1CCOC1.C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0d3p01mra8ddpceumor8",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "ntl3zv3oah7v3v6dn83752vw",
"parentId": "cmisc0d3p01mqa8dd0p6ylnxk",
"reactionStepId": "aug2q2hgckleg68h6lwz9q13",
"isLeaf": false,
"molecule": {
"id": "ntl3zv3oah7v3v6dn83752vw",
"inchikey": "DAPAHFCTYQOYSZ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)CCCCl)ccc1O"
},
"reactionStep": {
"id": "aug2q2hgckleg68h6lwz9q13",
"reactionHash": "4ca52a1d6458baac8aa87749e90d693b8d4c14f0d3df21ec782a2697baeb03d2",
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0570;932682\",\"rsmi\":\"I[CH2:13][CH2:14][CH2:15][Cl:16].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:17]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH2:13][CH2:14][CH2:15][Cl:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0d3p01msa8ddj7i576j5",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "pfyo0ys1ryvogzyv0dn9b0t2",
"parentId": "cmisc0d3p01mra8ddpceumor8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pfyo0ys1ryvogzyv0dn9b0t2",
"inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N",
"smiles": "ClCCCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d3p01mta8dd3n1nsqyy",
"routeId": "cmisc0d3o01mna8dds3m8k7w5",
"moleculeId": "xdgqga2pva9c3ydww5lrgvx7",
"parentId": "cmisc0d3p01mra8ddpceumor8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xdgqga2pva9c3ydww5lrgvx7",
"inchikey": "CFYDCJCXEBLVGT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)O)ccc1O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}