Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br
InChiKey
FUSSTZWPWKDBGB-UHFFFAOYSA-N
Route Content Hash
282c1fbe6c2c46f7878161204bdf8f3cc14cb105c24adbc4ee31e14d317ec78f
Route Signature
d817cc23152b92acf6ed33edfd613d2bb5192875a19f47e08b1487d21e7e9ea7
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzzw01a419ddbl6qlnkg",
"signature": "d817cc23152b92acf6ed33edfd613d2bb5192875a19f47e08b1487d21e7e9ea7",
"contentHash": "282c1fbe6c2c46f7878161204bdf8f3cc14cb105c24adbc4ee31e14d317ec78f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzzw01a319dd5akrwj26",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06908",
"moleculeId": "sxj8y8q0qmi8grp6jfa2eq17",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sxj8y8q0qmi8grp6jfa2eq17",
"inchikey": "FUSSTZWPWKDBGB-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzx01a519ddmlsaavi3",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "sxj8y8q0qmi8grp6jfa2eq17",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122341A1;0649;1872286\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[CH3:1][c:2]1[cH:3][n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1>CCO.CCOC(C)=O>[CH3:1][c:2]1[c:3]([Br:4])[n:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[c:13]([F:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]2[n:21]1\"}",
"molecule": {
"id": "sxj8y8q0qmi8grp6jfa2eq17",
"inchikey": "FUSSTZWPWKDBGB-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Br"
},
"children": [
{
"id": "cmisbzzzx01a619ddxwqdy3ys",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "rgmvvy9savdp05bf2ih6haes",
"parentId": "cmisbzzzx01a519ddmlsaavi3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122341A1;0644;1872285\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3]Cl.[n:4]1[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]2[F:18])[c:19]1[NH2:20]>CCO>[CH3:1][c:2]1[cH:3][n:4]2[cH:5][cH:6][cH:7][c:8]([O:9][CH2:10][c:11]3[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]3[F:18])[c:19]2[n:20]1\"}",
"molecule": {
"id": "rgmvvy9savdp05bf2ih6haes",
"inchikey": "TYESJRXTDDADTK-UHFFFAOYSA-N",
"smiles": "Cc1cn2cccc(OCc3c(F)cccc3F)c2n1"
},
"children": [
{
"id": "cmisbzzzx01a819ddy7wqgje8",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "l7e8kpkratiif25292eoz3c8",
"parentId": "cmisbzzzx01a619ddxwqdy3ys",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l7e8kpkratiif25292eoz3c8",
"inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N",
"smiles": "CC(=O)CCl"
},
"children": []
},
{
"id": "cmisbzzzx01a919ddu3z0pqyw",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "wo8y3xz69kfnhl71jx9oit4e",
"parentId": "cmisbzzzx01a619ddxwqdy3ys",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122341A1;0519;1872261\",\"rsmi\":\"Br[CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.CO.O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]1[F:17]\"}",
"molecule": {
"id": "wo8y3xz69kfnhl71jx9oit4e",
"inchikey": "LBZQPIOLPBOVRI-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1OCc1c(F)cccc1F"
},
"children": [
{
"id": "cmisbzzzx01aa19ddtga1r928",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "yc7fc47cjfza7ehxmk83gey4",
"parentId": "cmisbzzzx01a919ddu3z0pqyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yc7fc47cjfza7ehxmk83gey4",
"inchikey": "LSXJPJGBWSZHTM-UHFFFAOYSA-N",
"smiles": "Fc1cccc(F)c1CBr"
},
"children": []
},
{
"id": "cmisbzzzx01ab19ddhcqxkae6",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "md1lvesf4ols5pq11hxoeyh5",
"parentId": "cmisbzzzx01a919ddu3z0pqyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "md1lvesf4ols5pq11hxoeyh5",
"inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzzx01a719ddzkrdklkl",
"routeId": "cmisbzzzw01a419ddbl6qlnkg",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzzx01a519ddmlsaavi3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}