Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1(C)CCC(=O)CC1
InChiKey
ZVHTXAFKEOHDMR-UHFFFAOYSA-N
Route Content Hash
797736f4fc0092039147674d08dd092c8b4211365b478a0a7afedf8bd3ad55e5
Route Signature
87990cd5e74bbc380d830ffcfa58739407ad47355317999ed86d68f7a0374fe9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cwx00u9a8ddbvmhtnnm",
"signature": "21b6646f1a09fda330345db5c5daf05d2d32b303e4858885a07849e57edff0d1",
"contentHash": "76b04021292bc1cea2981fcd228569127e3b17b19c20a46e99c314406083f10b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cww00u6a8dds2uuyfvh",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05615",
"moleculeId": "n16sp6sx5mf54yy7qd3nbrm6",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n16sp6sx5mf54yy7qd3nbrm6",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cwx00uaa8ddum7xjolu",
"routeId": "cmisc0cwx00u9a8ddbvmhtnnm",
"moleculeId": "n16sp6sx5mf54yy7qd3nbrm6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160039783A1;1070;1834788\",\"rsmi\":\"C1C[O:8][C:7]2(O1)[CH2:6][CH2:5][C:3]([O:2][CH3:1])([CH3:4])[CH2:10][CH2:9]2>C1CCOC1.Cl.O.[Na+].O>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7](=[O:8])[CH2:9][CH2:10]1\"}",
"molecule": {
"id": "n16sp6sx5mf54yy7qd3nbrm6",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"children": [
{
"id": "cmisc0cwx00uba8ddud7nqq1q",
"routeId": "cmisc0cwx00u9a8ddbvmhtnnm",
"moleculeId": "oxvroqw3qj1i1y97r7w8sqsr",
"parentId": "cmisc0cwx00uaa8ddum7xjolu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160039783A1;1068;1834787\",\"rsmi\":\"I[CH3:1].[OH:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2\"}",
"molecule": {
"id": "oxvroqw3qj1i1y97r7w8sqsr",
"inchikey": "KWYNCKLAXAXGPB-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc0cwx00uca8dd8ggr6ais",
"routeId": "cmisc0cwx00u9a8ddbvmhtnnm",
"moleculeId": "a22u0ffvyimc14xrnmcy1dx3",
"parentId": "cmisc0cwx00uba8ddud7nqq1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a22u0ffvyimc14xrnmcy1dx3",
"inchikey": "AAYZDXMYYIJKLR-UHFFFAOYSA-N",
"smiles": "CC1(O)CCC2(CC1)OCCO2"
},
"children": []
},
{
"id": "cmisc0cwy00uda8ddx9t8j801",
"routeId": "cmisc0cwx00u9a8ddbvmhtnnm",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0cwx00uba8ddud7nqq1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
]
}
}