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 (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwry00dwzfdd1uqjpdcf",
"signature": "42b4c7218b70996bb359d8f01f5d20a5e17fc2b5a4a432d39fe48b5e2d9b4b0b",
"contentHash": "07aa83ec052021a42aaaedda9713cf0dc019c73b63c56571671bc36de8fe335b",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwry00dvzfdd2inqx3xp",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"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": 1
},
"rootNode": {
"id": "cmisbzwrz00dxzfdd91d7s0qt",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"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": "cmisbzwrz00dyzfddb2vx485c",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "y45dethqxq6cndnxxhlvef8h",
"parentId": "cmisbzwrz00dxzfdd91d7s0qt",
"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": "cmisbzwrz00e0zfddxnfb4cfm",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "k1ezdat0y5dxoq5pm38i4f26",
"parentId": "cmisbzwrz00dyzfddb2vx485c",
"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": "cmisbzwrz00e3zfdd7b7ai4or",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "bhlk48kb7v2fi19tzckim5v4",
"parentId": "cmisbzwrz00e0zfddxnfb4cfm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bhlk48kb7v2fi19tzckim5v4",
"inchikey": "ZQONVYONOASKIY-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)c(C#N)c1"
},
"children": []
}
]
},
{
"id": "cmisbzwrz00e1zfdd6hbp25f9",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "cdnzdi3xs3zek9drhtit5f1c",
"parentId": "cmisbzwrz00dyzfddb2vx485c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdnzdi3xs3zek9drhtit5f1c",
"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisbzwrz00dzzfddkyz6qkh2",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "u6maha7e3xld66z4df8cyh6c",
"parentId": "cmisbzwrz00dxzfdd91d7s0qt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110251215A9;0760;1114600\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][CH2:8][CH2:9][OH:10])[cH:11]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][CH2:8][CH2:9][OH:10])[cH:11]1\"}",
"molecule": {
"id": "u6maha7e3xld66z4df8cyh6c",
"inchikey": "DGUAFFKNTIUOFF-UHFFFAOYSA-N",
"smiles": "Nc1cccc(CCCO)c1"
},
"children": [
{
"id": "cmisbzwrz00e2zfdd45ixjv8e",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "ucvhkdw6nl4k6ovt7kt5wjom",
"parentId": "cmisbzwrz00dzzfddkyz6qkh2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110251215A9;0758;1114599\",\"rsmi\":\"O=[C:11]([CH2:10][CH2:9][c:8]1[cH:7][cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:13]1)[OH:12]>B.C1CCOC1>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([CH2:9][CH2:10][CH2:11][OH:12])[cH:13]1\"}",
"molecule": {
"id": "ucvhkdw6nl4k6ovt7kt5wjom",
"inchikey": "ULRDXMHMSLAYDJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(CCCO)c1"
},
"children": [
{
"id": "cmisbzws000e4zfdd0wx9s7vg",
"routeId": "cmisbzwry00dwzfdd1uqjpdcf",
"moleculeId": "lpe9c9fy8v8z9v2946v7ji6m",
"parentId": "cmisbzwrz00e2zfdd45ixjv8e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lpe9c9fy8v8z9v2946v7ji6m",
"inchikey": "ZOANOABZUNJOJT-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1cccc([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
}