Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1
InChiKey
ZPCCXUKGIUBSIU-UHFFFAOYSA-N
Route Content Hash
e17fedaf0f5a5fc3667b403dc24b1317f2e1063b9ec900a65570ff36c7e71ae6
Route Signature
736ea667d420e98991889083574cd3c510bc151b18ab78f249021890b3e086e4
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d76022ka8ddosjmrm4b",
"signature": "bec359bc0caf5bb7a47625cd10eefe83fd80d7b17dcfe94a4083c229d835bd72",
"contentHash": "30d0c1339f56ed2eae423d059d5d402587a3500e15636b98d238a7c3b216c47f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d730226a8ddqc14l92b",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00298",
"moleculeId": "kf6um1gcy2ksno7ya15jj5a5",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kf6um1gcy2ksno7ya15jj5a5",
"inchikey": "ZPCCXUKGIUBSIU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d76022la8ddz99qje8b",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "kf6um1gcy2ksno7ya15jj5a5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1156;1496287\",\"rsmi\":\"O=S(=O)(O[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])C(F)(F)F.[O:8]=[C:9]1[CH2:10][CH2:11][CH:12]([CH2:13][O:14][c:15]2[c:16]([F:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][C:9]1=[CH:10][CH2:11][CH:12]([CH2:13][O:14][c:15]2[c:16]([F:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "kf6um1gcy2ksno7ya15jj5a5",
"inchikey": "ZPCCXUKGIUBSIU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC1=CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1"
},
"children": [
{
"id": "cmisc0d76022ma8ddykjp30zd",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "jye7s3n5akdnwcwf7pi88iti",
"parentId": "cmisc0d76022la8ddz99qje8b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jye7s3n5akdnwcwf7pi88iti",
"inchikey": "WLLIXJBWWFGEHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0d76022na8ddxylsj6hq",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "aefzqofm974m56216zht92u3",
"parentId": "cmisc0d76022la8ddz99qje8b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1182;1496297\",\"rsmi\":\"C1C[O:16][C:15]2(O1)[CH2:14][CH2:13][CH:12]([CH2:11][O:10][c:9]1[c:7]([F:8])[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:20][cH:19]1)[CH2:18][CH2:17]2>C1CCOC1.Cl.O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][C:15](=[O:16])[CH2:17][CH2:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "aefzqofm974m56216zht92u3",
"inchikey": "MXBXZMZGHWFHFY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC2CCC(=O)CC2)c(F)c1"
},
"children": [
{
"id": "cmisc0d76022oa8ddskvqgeoz",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "zu55z1p970ozrwlsoy22yyq3",
"parentId": "cmisc0d76022na8ddxylsj6hq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1181;1496296\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][CH:12]1[CH2:13][CH2:14][C:15]2([CH2:16][CH2:17]1)[O:18][CH2:19][CH2:20][O:21]2.[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([OH:10])[cH:22][cH:23]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([F:8])[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][C:15]3([CH2:16][CH2:17]2)[O:18][CH2:19][CH2:20][O:21]3)[cH:22][cH:23]1\"}",
"molecule": {
"id": "zu55z1p970ozrwlsoy22yyq3",
"inchikey": "ROAMJGFKNPZKHL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC2CCC3(CC2)OCCO3)c(F)c1"
},
"children": [
{
"id": "cmisc0d76022pa8dduw6qdpro",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "fbw0zj5dv6yj6u18vz128xwi",
"parentId": "cmisc0d76022oa8ddskvqgeoz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066369A1;1180;1496295\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}",
"molecule": {
"id": "fbw0zj5dv6yj6u18vz128xwi",
"inchikey": "PDQMFNUVJGFAEQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc0d77022ra8ddcp6fbcpg",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0d76022pa8dduw6qdpro",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0d77022sa8dd8skc4vf7",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "o8a7zky7uxoddtmpcvhb7ft2",
"parentId": "cmisc0d76022pa8dduw6qdpro",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o8a7zky7uxoddtmpcvhb7ft2",
"inchikey": "YXNMORHRGMYQKF-UHFFFAOYSA-N",
"smiles": "OCC1CCC2(CC1)OCCO2"
},
"children": []
}
]
},
{
"id": "cmisc0d77022qa8ddj2ev6jcz",
"routeId": "cmisc0d76022ka8ddosjmrm4b",
"moleculeId": "umtfhl3l2wuvrrcd0sy1kbug",
"parentId": "cmisc0d76022oa8ddskvqgeoz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umtfhl3l2wuvrrcd0sy1kbug",
"inchikey": "OVEMQCGVMRIIHW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(O)c(F)c1"
},
"children": []
}
]
}
]
}
]
}
}