Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(CCCC#N)c1
InChiKey
SYCHWZNYFTYNEC-UHFFFAOYSA-N
Route Signature
d2103b10d7fe78de8e3c69cd7816cb0ed595a2114a700f1b826e23c14c788e9d
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztz00o019ddkxmygy8h",
"signature": "d2103b10d7fe78de8e3c69cd7816cb0ed595a2114a700f1b826e23c14c788e9d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzztz00nz19ddrw78r4ur",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06804",
"moleculeId": "hr6xiapcsycps288cpwhsccy",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hr6xiapcsycps288cpwhsccy",
"inchikey": "SYCHWZNYFTYNEC-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCC#N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzu000o119ddszuhp1i0",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "hr6xiapcsycps288cpwhsccy",
"parentId": null,
"reactionStepId": "mmfchnzgtcwjtrifofhpruo5",
"isLeaf": false,
"molecule": {
"id": "hr6xiapcsycps288cpwhsccy",
"inchikey": "SYCHWZNYFTYNEC-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCC#N)c1"
},
"reactionStep": {
"id": "mmfchnzgtcwjtrifofhpruo5",
"reactionHash": "0c8c8f9f99d5dd3c261328fb8109982927c456a458050ccc44c4270b6ac1bfd9",
"template": null,
"metadata": "{\"ID\":\"US05661185;;381403\",\"rsmi\":\"I[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:13]1.[CH:11]#[N:12]>CCOCC.CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][C:11]#[N:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzu000o219ddfx7kik9t",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzzu000o119ddszuhp1i0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzu000o319ddd6qigl2x",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "bshznqtj7crn5e4ip7ttzb42",
"parentId": "cmisbzzu000o119ddszuhp1i0",
"reactionStepId": "xo7c5gpzxh6pih3wat3emlwk",
"isLeaf": false,
"molecule": {
"id": "bshznqtj7crn5e4ip7ttzb42",
"inchikey": "BHIYVIJRFXXLFD-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCI)c1"
},
"reactionStep": {
"id": "xo7c5gpzxh6pih3wat3emlwk",
"reactionHash": "670b2cee1e1baad31d1f0e24dbe120b91ef766772236d085c857c0c2b923f9ed",
"template": null,
"metadata": "{\"ID\":\"US05661185;;381402\",\"rsmi\":\"I[I:11].O[CH2:10][CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1>CC#N.CCOCC.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][I:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisbzzu000o419ddysy6bwf8",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "zabk6ehes7lbgxw44xifccyx",
"parentId": "cmisbzzu000o319ddd6qigl2x",
"reactionStepId": "fsmc2sewbni4qksg5pwecn5z",
"isLeaf": false,
"molecule": {
"id": "zabk6ehes7lbgxw44xifccyx",
"inchikey": "XOBQNLCSYCFLQG-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCCO)c1"
},
"reactionStep": {
"id": "fsmc2sewbni4qksg5pwecn5z",
"reactionHash": "34e73ce9f774ee22a646b38e0abc36edc359dd096d9a2e9578e8d34d03c6189a",
"template": null,
"metadata": "{\"ID\":\"US05661185;;381401\",\"rsmi\":\"O=[C:10]([CH2:9][CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:12]1)[OH:11]>B.C1CCOC1.CCOCC.CSC.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][CH2:9][CH2:10][OH:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisbzzu000o619ddjpqn9l6u",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "oa6pfw1jgootyarw3cm09gjc",
"parentId": "cmisbzzu000o419ddysy6bwf8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oa6pfw1jgootyarw3cm09gjc",
"inchikey": "BJJQJLOZWBZEGA-UHFFFAOYSA-N",
"smiles": "COc1cccc(CCC(=O)O)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzu000o519ddif8y5ays",
"routeId": "cmisbzztz00o019ddkxmygy8h",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisbzzu000o319ddd6qigl2x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}