Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Br)c(CNc2nc(Nc3cccc(CCCO)c3)ncc2Cl)c1
InChiKey
NHWZOQRDZSMYOV-UHFFFAOYSA-N
Route Content Hash
07aa83ec052021a42aaaedda9713cf0dc019c73b63c56571671bc36de8fe335b
Route Signature
42b4c7218b70996bb359d8f01f5d20a5e17fc2b5a4a432d39fe48b5e2d9b4b0b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fqu00f0boddfgigqfco",
"signature": "0c69258a8f232f3547f9795a29465de04da46f40549d70fe43154cdbfa52bba6",
"contentHash": "0283d1f1274925724d3a8c77e414bbeb53e7975c385e53b9e7547529ed3d074c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0fqt00exboddxfrzpkks",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02598",
"moleculeId": "jys3ypfiiixb5mul4mn197yk",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jys3ypfiiixb5mul4mn197yk",
"inchikey": "NHWZOQRDZSMYOV-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CNc2nc(Nc3cccc(CCCO)c3)ncc2Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fqu00f1boddhc16r86s",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "jys3ypfiiixb5mul4mn197yk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110251215A9;0778;1114609\",\"rsmi\":\"Cl[c:10]1[n:9][c:8]([NH:7][CH2:6][c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:29][cH:28][c:26]2[Br:27])[c:24]([Cl:25])[cH:23][n:22]1.[NH2:11][c:12]1[cH:13][cH:14][cH:15][c:16]([CH2:17][CH2:18][CH2:19][OH:20])[cH:21]1>C1COCCO1.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[n:9][c:10]([NH:11][c:12]3[cH:13][cH:14][cH:15][c:16]([CH2:17][CH2:18][CH2:19][OH:20])[cH:21]3)[n:22][cH:23][c:24]2[Cl:25])[c:26]([Br:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "jys3ypfiiixb5mul4mn197yk",
"inchikey": "NHWZOQRDZSMYOV-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CNc2nc(Nc3cccc(CCCO)c3)ncc2Cl)c1"
},
"children": [
{
"id": "cmisc0fqu00f2bodds4nm2hkk",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "y45dethqxq6cndnxxhlvef8h",
"parentId": "cmisc0fqu00f1boddhc16r86s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110251215A9;0776;1114608\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[Cl:15].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH2:7])[c:16]([Br:17])[cH:18][cH:19]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]2[Cl:15])[c:16]([Br:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "y45dethqxq6cndnxxhlvef8h",
"inchikey": "BBCIJZNGKQODGF-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CNc2nc(Cl)ncc2Cl)c1"
},
"children": [
{
"id": "cmisc0fqu00f4boddut74rkju",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "k1ezdat0y5dxoq5pm38i4f26",
"parentId": "cmisc0fqu00f2bodds4nm2hkk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110251215A9;0774;1114607\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[c:8]([Br:9])[cH:10][cH:11]1>B.C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH2:7])[c:8]([Br:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "k1ezdat0y5dxoq5pm38i4f26",
"inchikey": "PWFPLVSPVFJSSZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(CN)c1"
},
"children": [
{
"id": "cmisc0fqv00f6boddbs1wigpo",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "bhlk48kb7v2fi19tzckim5v4",
"parentId": "cmisc0fqu00f4boddut74rkju",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bhlk48kb7v2fi19tzckim5v4",
"inchikey": "ZQONVYONOASKIY-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(C#N)c1"
},
"children": []
}
]
},
{
"id": "cmisc0fqv00f5bodd7z5tl1l1",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "cdnzdi3xs3zek9drhtit5f1c",
"parentId": "cmisc0fqu00f2bodds4nm2hkk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdnzdi3xs3zek9drhtit5f1c",
"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc0fqu00f3boddn40psjyc",
"routeId": "cmisc0fqu00f0boddfgigqfco",
"moleculeId": "u6maha7e3xld66z4df8cyh6c",
"parentId": "cmisc0fqu00f1boddhc16r86s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u6maha7e3xld66z4df8cyh6c",
"inchikey": "DGUAFFKNTIUOFF-UHFFFAOYSA-N",
"smiles": "Nc1cccc(CCCO)c1"
},
"children": []
}
]
}
}