Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)C[C@@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N
InChiKey
IGBNXOFITQVMHR-LJQANCHMSA-N
Route Content Hash
c037c3c2eb0c53432665b55ac9504da3d0122dfb73e9b108c632daad97ff4ab8
Route Signature
96cae9adeb626af65102f88a5c13f848230d356e3c09fb2d07ad1cdb5728f567
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2600n57qdd8p9144za",
"signature": "96cae9adeb626af65102f88a5c13f848230d356e3c09fb2d07ad1cdb5728f567",
"contentHash": "c037c3c2eb0c53432665b55ac9504da3d0122dfb73e9b108c632daad97ff4ab8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2600n47qdds7pvhsar",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07905",
"moleculeId": "z4b3ysom0fr3uforhd9s86rv",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z4b3ysom0fr3uforhd9s86rv",
"inchikey": "IGBNXOFITQVMHR-LJQANCHMSA-N",
"smiles": "CCN(CC)C[C@@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2700n67qddn8e8hdmv",
"routeId": "cmisc0a2600n57qdd8p9144za",
"moleculeId": "z4b3ysom0fr3uforhd9s86rv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060247259A1;1754;403192\",\"rsmi\":\"Cl[C:30](Oc1ccccc1)=[O:31].[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][C@@H:7]([OH:8])[CH2:9][O:10][c:11]1[c:12]([C:13]#[N:14])[cH:15][c:16]2[c:17]([cH:18]1)[n:19][cH:20][cH:21][c:22]2[O:23][c:24]1[cH:25][c:26]([Cl:27])[c:28]([NH2:29])[cH:36][cH:37]1.[NH2:32][CH:33]1[CH2:34][CH2:35]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Na+].c1ccncc1>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][C@@H:7]([OH:8])[CH2:9][O:10][c:11]1[c:12]([C:13]#[N:14])[cH:15][c:16]2[c:17]([cH:18]1)[n:19][cH:20][cH:21][c:22]2[O:23][c:24]1[cH:25][c:26]([Cl:27])[c:28]([NH:29][C:30](=[O:31])[NH:32][CH:33]2[CH2:34][CH2:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "z4b3ysom0fr3uforhd9s86rv",
"inchikey": "IGBNXOFITQVMHR-LJQANCHMSA-N",
"smiles": "CCN(CC)C[C@@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N"
},
"children": [
{
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"moleculeId": "qlqxfsnpevt8xroihxa89a0o",
"parentId": "cmisc0a2700n67qddn8e8hdmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060247259A1;1759;403194\",\"rsmi\":\"[CH2:6]1[C@H:7]([CH2:9][O:10][c:11]2[c:12]([C:13]#[N:14])[cH:15][c:16]3[c:17]([cH:18]2)[n:19][cH:20][cH:21][c:22]3[O:23][c:24]2[cH:25][c:26]([Cl:27])[c:28]([NH2:29])[cH:30][cH:31]2)[O:8]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>C1CCOC1>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][C@@H:7]([OH:8])[CH2:9][O:10][c:11]1[c:12]([C:13]#[N:14])[cH:15][c:16]2[c:17]([cH:18]1)[n:19][cH:20][cH:21][c:22]2[O:23][c:24]1[cH:25][c:26]([Cl:27])[c:28]([NH2:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "qlqxfsnpevt8xroihxa89a0o",
"inchikey": "KQRFJZQAAPDWJJ-MRXNPFEDSA-N",
"smiles": "CCN(CC)C[C@@H](O)COc1cc2nccc(Oc3ccc(N)c(Cl)c3)c2cc1C#N"
},
"children": [
{
"id": "cmisc0a2700na7qdd2z3502m4",
"routeId": "cmisc0a2600n57qdd8p9144za",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc0a2700n77qdd3ubz2b60",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060247259A1;1757;403193\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:6][C@H:7]2[CH2:8][O:9]2)cc1.[N:1]#[C:2][c:3]1[c:4]([OH:5])[cH:10][c:11]2[n:12][cH:13][cH:14][c:15]([O:16][c:17]3[cH:18][c:19]([Cl:20])[c:21]([NH2:22])[cH:23][cH:24]3)[c:25]2[cH:26]1>>[N:1]#[C:2][c:3]1[c:4]([O:5][CH2:6][C@H:7]2[CH2:8][O:9]2)[cH:10][c:11]2[n:12][cH:13][cH:14][c:15]([O:16][c:17]3[cH:18][c:19]([Cl:20])[c:21]([NH2:22])[cH:23][cH:24]3)[c:25]2[cH:26]1\"}",
"molecule": {
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"inchikey": "ACVYCPKXVDNKQF-CYBMUJFWSA-N",
"smiles": "N#Cc1cc2c(Oc3ccc(N)c(Cl)c3)ccnc2cc1OC[C@H]1CO1"
},
"children": [
{
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"routeId": "cmisc0a2600n57qdd8p9144za",
"moleculeId": "p5rr605otdup47dqg5wjlxe0",
"parentId": "cmisc0a2700nb7qddaa3c33cq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NOQXXYIGRPAZJC-SECBINFHSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OC[C@H]2CO2)cc1"
},
"children": []
},
{
"id": "cmisc0a2800nd7qddfdn03ghw",
"routeId": "cmisc0a2600n57qdd8p9144za",
"moleculeId": "nsuu63e18k924cfhkq42p5uk",
"parentId": "cmisc0a2700nb7qddaa3c33cq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "N#Cc1cc2c(Oc3ccc(N)c(Cl)c3)ccnc2cc1O"
},
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}
]
}
]
},
{
"id": "cmisc0a2700n87qddw6qpt082",
"routeId": "cmisc0a2600n57qdd8p9144za",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
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},
{
"id": "cmisc0a2700n97qddrbfiyqr2",
"routeId": "cmisc0a2600n57qdd8p9144za",
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"reactionHash": null,
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"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
}