Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1n[nH]c2ccc(C(=O)O)cc12
InChiKey
NYATZKHOQZWOJM-UHFFFAOYSA-N
Route Content Hash
f230eeffad486cf662b3f9fe709ddc98b0a64229eaa6b88ddf17a32d76edbcc2
Route Signature
562a336916ecf2002ae3991354782b7a36607e8e468e690dd78105aad54fe301
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc002301id19dd1jje2f8j",
"signature": "562a336916ecf2002ae3991354782b7a36607e8e468e690dd78105aad54fe301",
"contentHash": "f230eeffad486cf662b3f9fe709ddc98b0a64229eaa6b88ddf17a32d76edbcc2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxr00xea8dd8b9187hu",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04310",
"moleculeId": "zy1a0rl7rjqj5am5fsjwyd7r",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zy1a0rl7rjqj5am5fsjwyd7r",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc002301ie19dd7mph72rz",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "zy1a0rl7rjqj5am5fsjwyd7r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028390A1;0208;1008159\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7]2[nH:6][n:5][c:4]([CH2:3][CH2:2][CH3:1])[c:15]2[cH:14]1.[C:11](=[O:12])=[O:13]>CCCCC.CCOCC.[Li]C(C)(C)C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]12\"}",
"molecule": {
"id": "zy1a0rl7rjqj5am5fsjwyd7r",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"children": [
{
"id": "cmisc002301if19ddws646fxe",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "k2st11xdq346lmd2frc631jv",
"parentId": "cmisc002301ie19dd7mph72rz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028390A1;0207;1008158\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[c:13]1[c:7](F)[cH:8][cH:9][c:10]([Br:11])[cH:12]1.[NH2:5][NH2:6]>C1CCOC1.Cc1ccccc1C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]12\"}",
"molecule": {
"id": "k2st11xdq346lmd2frc631jv",
"inchikey": "JLJODUUBUCVUKP-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(Br)cc12"
},
"children": [
{
"id": "cmisc002401ih19dd3es7xs44",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "c6518nx5s0137gtunrmprbu4",
"parentId": "cmisc002301if19ddws646fxe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028390A1;0206;1008157\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"}",
"molecule": {
"id": "c6518nx5s0137gtunrmprbu4",
"inchikey": "YFIKSXUBLVNPSA-UHFFFAOYSA-N",
"smiles": "CCCC(=O)c1cc(Br)ccc1F"
},
"children": [
{
"id": "cmisc002401ij19ddxsnuqj2j",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "sjz14p5bqdiu4hln1e2u2v55",
"parentId": "cmisc002401ih19dd3es7xs44",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028390A1;0205;1008156\",\"rsmi\":\"Br[CH2:3][CH2:2][CH3:1].[CH:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>CCOCC.II>[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"}",
"molecule": {
"id": "sjz14p5bqdiu4hln1e2u2v55",
"inchikey": "UVAGGEUONBIJCX-UHFFFAOYSA-N",
"smiles": "CCCC(O)c1cc(Br)ccc1F"
},
"children": [
{
"id": "cmisc002401ik19ddp7zxogor",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "n2itblduyemwhapnpevybpho",
"parentId": "cmisc002401ij19ddxsnuqj2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n2itblduyemwhapnpevybpho",
"inchikey": "CYNYIHKIEHGYOZ-UHFFFAOYSA-N",
"smiles": "CCCBr"
},
"children": []
},
{
"id": "cmisc002401il19ddtjylkhmz",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "ao7040ypajocfp1fedvitcgr",
"parentId": "cmisc002401ij19ddxsnuqj2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ao7040ypajocfp1fedvitcgr",
"inchikey": "MMFGGDVQLQQQRX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)ccc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc002401ii19ddvt04vcvk",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc002301if19ddws646fxe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc002401ig19ddqf4yhcty",
"routeId": "cmisc002301id19dd1jje2f8j",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisc002301ie19dd7mph72rz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
}
}