Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12
InChiKey
MFRRQWXIXWSHTR-UHFFFAOYSA-N
Route Content Hash
037b12ec9597ee9fc72c859a6debe1cb22d9c5b66525b7368882e33ba18df3cb
Route Signature
d3e7ea24bd865f33f2d2d99e9b035dfd911bc642b7094fe348042dfff30fd78b
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ac701na7qddsrjc4mdw",
"signature": "d3e7ea24bd865f33f2d2d99e9b035dfd911bc642b7094fe348042dfff30fd78b",
"contentHash": "037b12ec9597ee9fc72c859a6debe1cb22d9c5b66525b7368882e33ba18df3cb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ac701n97qddg5adqxdj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01822",
"moleculeId": "b38httxnt21nhssjehitfb8m",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b38httxnt21nhssjehitfb8m",
"inchikey": "MFRRQWXIXWSHTR-UHFFFAOYSA-N",
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ac801nb7qdd7gvv79s0",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "b38httxnt21nhssjehitfb8m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050192449A1;0207;280038\",\"rsmi\":\"O=S(=O)(O[c:5]1[c:4]([CH2:3][CH:2]=[CH2:1])[c:23]2[c:16]([cH:15][cH:14]1)[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22]2)C(F)(F)F.OB(O)[c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]1>C1COCCO1.O.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5](-[c:6]2[cH:7][cH:8][c:9]([O:10][CH3:11])[cH:12][cH:13]2)[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "b38httxnt21nhssjehitfb8m",
"inchikey": "MFRRQWXIXWSHTR-UHFFFAOYSA-N",
"smiles": "C=CCc1c(-c2ccc(OC)cc2)ccc2cc(OC)ccc12"
},
"children": [
{
"id": "cmisc0ac801nc7qddsjdqsjru",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "l3pte7107dl8cu9ycc6mm0iu",
"parentId": "cmisc0ac801nb7qdd7gvv79s0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050192449A1;0205;280037\",\"rsmi\":\"O=S(=O)(O[S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])C(F)(F)F.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12>ClCCl.O.c1ccncc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "l3pte7107dl8cu9ycc6mm0iu",
"inchikey": "OHDNTPAIGHNWDJ-UHFFFAOYSA-N",
"smiles": "C=CCc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OC)ccc12"
},
"children": [
{
"id": "cmisc0ac801ne7qdduxl8ywye",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "x48x9fjqlpbq3f4m6fhh3koh",
"parentId": "cmisc0ac801nc7qddsjdqsjru",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050192449A1;0203;280036\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][c:16]2[c:9]([cH:8][cH:7]1)[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]2>CN(C)c1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]2[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "x48x9fjqlpbq3f4m6fhh3koh",
"inchikey": "TVJVNMBHJFJQLX-UHFFFAOYSA-N",
"smiles": "C=CCc1c(O)ccc2cc(OC)ccc12"
},
"children": [
{
"id": "cmisc0ac901ng7qdd8k7sdbx8",
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"moleculeId": "z9t96opby7jgymu8j7ao7tht",
"parentId": "cmisc0ac801ne7qdduxl8ywye",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050192449A1;0201;280035\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][c:7]2[cH:8][cH:9][c:10]([O:11][CH3:12])[cH:13][c:14]2[cH:15][cH:16]1\"}",
"molecule": {
"id": "z9t96opby7jgymu8j7ao7tht",
"inchikey": "BIAMZHYKORZRMS-UHFFFAOYSA-N",
"smiles": "C=CCOc1ccc2cc(OC)ccc2c1"
},
"children": [
{
"id": "cmisc0ac901nh7qdd9mpdg0np",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc0ac901ni7qdd55pml8h9",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "qxdusq8m8flkm9fynzfq5h56",
"parentId": "cmisc0ac901ng7qdd8k7sdbx8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qxdusq8m8flkm9fynzfq5h56",
"inchikey": "WWPKRXOOVICNJY-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(O)ccc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ac801nf7qdduuufh7od",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisc0ac801nc7qddsjdqsjru",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
},
{
"id": "cmisc0ac801nd7qdd4i3xixho",
"routeId": "cmisc0ac701na7qddsrjc4mdw",
"moleculeId": "d3288nyuny9iv8c5787wqg25",
"parentId": "cmisc0ac801nb7qdd7gvv79s0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d3288nyuny9iv8c5787wqg25",
"inchikey": "VOAAEKKFGLPLLU-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1"
},
"children": []
}
]
}
}