Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc2c(c1Br)CCC2=O
InChiKey
GDONYXQZICYUPZ-UHFFFAOYSA-N
Route Content Hash
cb9a3353c2c92546c1142d7ab52baba2a2e5369f8bc62c3d2890f688485b3d48
Route Signature
8670da9c160accd371de86e45a6e35156d8de2c553be64257ae9a1f8b9dd9fe5
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0076021219dd4zlixhg9",
"signature": "8670da9c160accd371de86e45a6e35156d8de2c553be64257ae9a1f8b9dd9fe5",
"contentHash": "cb9a3353c2c92546c1142d7ab52baba2a2e5369f8bc62c3d2890f688485b3d48",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0076021119ddygjxrpwr",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03075",
"moleculeId": "lgvq6p8dqyzwfr3g5kxuiju8",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lgvq6p8dqyzwfr3g5kxuiju8",
"inchikey": "GDONYXQZICYUPZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2c(c1Br)CCC2=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0077021319ddwoqf2yj3",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "lgvq6p8dqyzwfr3g5kxuiju8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08633182B2;0516;1414974\",\"rsmi\":\"O=S(=O)(O[c:3]1[cH:4][cH:5][c:6]2[c:11]([c:12]1[Br:13])[CH2:10][CH2:9][C:7]2=[O:8])C(F)(F)F.[N:1]#[CH:2]>CCOC(C)=O.CN(C)C=O.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.C#N.[Fe+2].[Pd].[Pd].[Zn+2]>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:11]([c:12]1[Br:13])[CH2:10][CH2:9][C:7]2=[O:8]\"}",
"molecule": {
"id": "lgvq6p8dqyzwfr3g5kxuiju8",
"inchikey": "GDONYXQZICYUPZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2c(c1Br)CCC2=O"
},
"children": [
{
"id": "cmisc0077021419ddx5lmpewe",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0077021319ddwoqf2yj3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0077021519ddmhdipk13",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "nqeds6zvkz4lw2kvcq2bx1ba",
"parentId": "cmisc0077021319ddwoqf2yj3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08633182B2;0514;1414973\",\"rsmi\":\"O=S(=O)(O[S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]([Br:7])[c:8]([OH:9])[cH:17][cH:18][c:19]21>Cc1cccc(C)n1.ClCCl>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]([Br:7])[c:8]([O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][c:19]21\"}",
"molecule": {
"id": "nqeds6zvkz4lw2kvcq2bx1ba",
"inchikey": "CPZDJYXAKHRXQU-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c1ccc(OS(=O)(=O)C(F)(F)F)c2Br"
},
"children": [
{
"id": "cmisc0077021619dd1clo594g",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "fi17waou43tf903ry0ij8u0k",
"parentId": "cmisc0077021519ddmhdipk13",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08633182B2;0512;1414972\",\"rsmi\":\"C[O:9][c:8]1[c:6]([Br:7])[c:5]2[c:12]([cH:11][cH:10]1)[C:2](=[O:1])[CH2:3][CH2:4]2>CN(C)C=O.CS.[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]([Br:7])[c:8]([OH:9])[cH:10][cH:11][c:12]21\"}",
"molecule": {
"id": "fi17waou43tf903ry0ij8u0k",
"inchikey": "PTPAIKGALUBHCW-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c1ccc(O)c2Br"
},
"children": [
{
"id": "cmisc0077021819ddt75sw1mq",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "jjfma71f8d4dlui9fcu05g58",
"parentId": "cmisc0077021619dd1clo594g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08633182B2;0510;1414971\",\"rsmi\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:11]([cH:12]1)[CH2:10][CH2:9][C:7]2=[O:8]>O.[Al]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:11]([c:12]1[Br:13])[CH2:10][CH2:9][C:7]2=[O:8]\"}",
"molecule": {
"id": "jjfma71f8d4dlui9fcu05g58",
"inchikey": "ZVBMFHJZYVGNSX-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1Br)CCC2=O"
},
"children": [
{
"id": "cmisc0078021919ddw3lbqho4",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "iuyrn1t2p3zav27hbo07l55x",
"parentId": "cmisc0077021819ddt75sw1mq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iuyrn1t2p3zav27hbo07l55x",
"inchikey": "QOPRWBRNMPANKN-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)CCC2=O"
},
"children": []
},
{
"id": "cmisc0078021a19dd0q81icva",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0077021819ddt75sw1mq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0077021719dd9xc2kfqc",
"routeId": "cmisc0076021219dd4zlixhg9",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisc0077021519ddmhdipk13",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
}
}