Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1
InChiKey
USWXDGKRMFKIHI-UHFFFAOYSA-N
Route Content Hash
bd7ca42e72c4e33112ce29dcdfa1633d2f0e029e74ab060f9fb1b7d610edc38e
Route Signature
11a9a037e8ae131f94901f50934fd26fb74a64312a0fec182decd0c7ac206aea
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ct400fpa8ddiaft5ooh",
"signature": "25b86dbe78a48b0bb1ebf92d6d78dc8220175c2be22e9f72ffecd2708a3287c2",
"contentHash": "b5386cd899a2ae46b7ac4d45f734814f2d8f6c5e479ac27bc9f6af002d94275b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0ct400fma8dd80x88sgc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09076",
"moleculeId": "rh1nulzrlsnq9846q442svo7",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rh1nulzrlsnq9846q442svo7",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0ct500fqa8ddrvm693se",
"routeId": "cmisc0ct400fpa8ddiaft5ooh",
"moleculeId": "rh1nulzrlsnq9846q442svo7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344481A1;0792;1795560\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1>ClCCl>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Br:8])[n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"}",
"molecule": {
"id": "rh1nulzrlsnq9846q442svo7",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"children": [
{
"id": "cmisc0ct500fra8ddvvzpyng5",
"routeId": "cmisc0ct400fpa8ddiaft5ooh",
"moleculeId": "ldzpddaj6qzeoatsim3unawk",
"parentId": "cmisc0ct500fqa8ddrvm693se",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344481A1;0790;1795559\",\"rsmi\":\"[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1>CCO.[H][H].[Pd]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[c:13]([n:14]2)[CH2:12][CH2:11][CH2:10][CH2:9]3)[cH:15][cH:16]1\"}",
"molecule": {
"id": "ldzpddaj6qzeoatsim3unawk",
"inchikey": "UFZVXOIOAAQVMF-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3c(n2)CCCC3)cc1"
},
"children": [
{
"id": "cmisc0ct500fta8ddg0iex2do",
"routeId": "cmisc0ct400fpa8ddiaft5ooh",
"moleculeId": "qhsy291vjofnawiyw9y2zk2w",
"parentId": "cmisc0ct500fra8ddvvzpyng5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qhsy291vjofnawiyw9y2zk2w",
"inchikey": "PNOFVTHZVLYOFR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3ccccc3n2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0ct500fsa8dduseyjbi9",
"routeId": "cmisc0ct400fpa8ddiaft5ooh",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0ct500fqa8ddrvm693se",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}