Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
InChiKey
CNIJBZSOCJBGJE-FMIVXFBMSA-N
Route Content Hash
3da57464c4ed89f05f7f2cd5138f7635f6fc667e4343469de761fca2478187f2
Route Signature
3d757d12e3eafa06bb023f169ad747bb1dc99c3f35cd0bed1f58b49b4b590005
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fv000yoboddkdm0u12x",
"signature": "8253e024412a76afbdf4d56c0d84187cb3345cc74fcf0cb8271f9fab41e7b4d6",
"contentHash": "7139949348be7cc6005090710f727274b252bf50b6cdf01bd3782fad6f25e152",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0fuy00ybboddiwujho9t",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02571",
"moleculeId": "db0suxngsti2ctc9zijc3e4x",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "db0suxngsti2ctc9zijc3e4x",
"inchikey": "CNIJBZSOCJBGJE-FMIVXFBMSA-N",
"smiles": "COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fv000ypboddi3elrpxr",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "db0suxngsti2ctc9zijc3e4x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049236A1;0418;232715\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8](/[CH:9]=[CH:10]/[C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([S:17]([NH2:18])(=[O:19])=[O:20])[cH:21][cH:22]2)[cH:23][c:24]1[C:25]#[C:26][c:27]1[cH:28][cH:29][cH:30][cH:31][c:32]1[NH2:33]>CC#N.Cl[Pd]Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8](/[CH:9]=[CH:10]/[C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([S:17]([NH2:18])(=[O:19])=[O:20])[cH:21][cH:22]2)[cH:23][c:24]1-[c:25]1[cH:26][c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]2[nH:33]1\"}",
"molecule": {
"id": "db0suxngsti2ctc9zijc3e4x",
"inchikey": "CNIJBZSOCJBGJE-FMIVXFBMSA-N",
"smiles": "COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1"
},
"children": [
{
"id": "cmisc0fv100yqboddumgjz6xd",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "bo8uybdowikv2mdudog9b0xi",
"parentId": "cmisc0fv000ypboddi3elrpxr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049236A1;0417;232714\",\"rsmi\":\"O=[CH:9][c:8]1[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[c:24]([C:25]#[C:26][c:27]2[c:28]([NH2:29])[cH:30][cH:31][cH:32][cH:33]2)[cH:23]1.[CH3:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([S:17]([NH2:18])(=[O:19])=[O:20])[cH:21][cH:22]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8](/[CH:9]=[CH:10]/[C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([S:17]([NH2:18])(=[O:19])=[O:20])[cH:21][cH:22]2)[cH:23][c:24]1[C:25]#[C:26][c:27]1[c:28]([NH2:29])[cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "bo8uybdowikv2mdudog9b0xi",
"inchikey": "CDCHUPNJPWYNNU-SDNWHVSQSA-N",
"smiles": "COc1cc(OC)c(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)cc1C#Cc1ccccc1N"
},
"children": [
{
"id": "cmisc0fv100yrboddn62krbyd",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "tnuppvhh8erp80we079wp2jt",
"parentId": "cmisc0fv100yqboddumgjz6xd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tnuppvhh8erp80we079wp2jt",
"inchikey": "CSATVXJBGFVJES-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(S(N)(=O)=O)cc1"
},
"children": []
},
{
"id": "cmisc0fv100ysbodd7rg1c3qm",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "y46sk22ossa40csfx131jawi",
"parentId": "cmisc0fv100yqboddumgjz6xd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049236A1;0416;232713\",\"rsmi\":\"C[Si](C)(C)[C:13]#[C:14][c:15]1[c:16]([NH2:17])[cH:18][cH:19][cH:20][cH:21]1.I[c:12]1[c:3]([O:2][CH3:1])[cH:4][c:5]([O:6][CH3:7])[c:8]([CH:9]=[O:10])[cH:11]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I.F>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH:9]=[O:10])[cH:11][c:12]1[C:13]#[C:14][c:15]1[c:16]([NH2:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "y46sk22ossa40csfx131jawi",
"inchikey": "GZHVOOPGGKQIOM-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c(C=O)cc1C#Cc1ccccc1N"
},
"children": [
{
"id": "cmisc0fv100ytboddstvoce70",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "f2oysz6uqehpljcsy6yjdte2",
"parentId": "cmisc0fv100ysbodd7rg1c3qm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050049236A1;0415;232712\",\"rsmi\":\"Cl[I:13].[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH:9]=[O:10])[cH:11][cH:12]1>CO.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH:9]=[O:10])[cH:11][c:12]1[I:13]\"}",
"molecule": {
"id": "f2oysz6uqehpljcsy6yjdte2",
"inchikey": "RKDRKAVGBBJYJG-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c(C=O)cc1I"
},
"children": [
{
"id": "cmisc0fv100yvbodd9gpahp7j",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "hemq77fcw57y71e44neczzs9",
"parentId": "cmisc0fv100ytboddstvoce70",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hemq77fcw57y71e44neczzs9",
"inchikey": "LWRSYTXEQUUTKW-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c(OC)c1"
},
"children": []
},
{
"id": "cmisc0fv100ywboddwxvl464l",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
"parentId": "cmisc0fv100ytboddstvoce70",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koq0yufpgjqmr6nbcpntd95n",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"children": []
}
]
},
{
"id": "cmisc0fv100yuboddse1kvo5v",
"routeId": "cmisc0fv000yoboddkdm0u12x",
"moleculeId": "n9oqof77bf4ujh9uzii0dakd",
"parentId": "cmisc0fv100ysbodd7rg1c3qm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n9oqof77bf4ujh9uzii0dakd",
"inchikey": "ISXSBRZDPKQYSC-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1ccccc1N"
},
"children": []
}
]
}
]
}
]
}
}