Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Oc1nnc(-c2cc[nH]c(=O)c2)n1C)c1cc(-c2cccc(Cl)c2)on1
InChiKey
YGGDHMSWIMDIPD-UHFFFAOYSA-N
Route Content Hash
a6cb1ccec464c4911d9dd3ddddc5b0f4c6e75c8292e868c8c59e2b19960b4168
Route Signature
cc9c59af79edb3731a5707621b7f0a6be2747fe7601819313f2b9cb427215bc6
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07z501nc5iddfa2adlhh",
"signature": "cc9c59af79edb3731a5707621b7f0a6be2747fe7601819313f2b9cb427215bc6",
"contentHash": "a6cb1ccec464c4911d9dd3ddddc5b0f4c6e75c8292e868c8c59e2b19960b4168",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07z501nb5iddkeas6f7x",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03018",
"moleculeId": "d3vwp2uxaf7jphwg9maoyi4y",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d3vwp2uxaf7jphwg9maoyi4y",
"inchikey": "YGGDHMSWIMDIPD-UHFFFAOYSA-N",
"smiles": "CC(Oc1nnc(-c2cc[nH]c(=O)c2)n1C)c1cc(-c2cccc(Cl)c2)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07z601nd5iddolj7twqm",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "d3vwp2uxaf7jphwg9maoyi4y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07772235B2;0376;1001252\",\"rsmi\":\"c1ccc(C[O:11][c:10]2[cH:9][c:8](-[c:7]3[n:6][n:5][c:4]([O:3][CH:2]([CH3:1])[c:17]4[n:18][o:19][c:20](-[c:21]5[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]5)[cH:28]4)[n:15]3[CH3:16])[cH:14][cH:13][n:12]2)cc1>CCO.ClCCl.[Pd]>[CH3:1][CH:2]([O:3][c:4]1[n:5][n:6][c:7](-[c:8]2[cH:9][c:10](=[O:11])[nH:12][cH:13][cH:14]2)[n:15]1[CH3:16])[c:17]1[n:18][o:19][c:20](-[c:21]2[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]2)[cH:28]1\"}",
"molecule": {
"id": "d3vwp2uxaf7jphwg9maoyi4y",
"inchikey": "YGGDHMSWIMDIPD-UHFFFAOYSA-N",
"smiles": "CC(Oc1nnc(-c2cc[nH]c(=O)c2)n1C)c1cc(-c2cccc(Cl)c2)on1"
},
"children": [
{
"id": "cmisc07z601ne5iddrir3b8ld",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "gx9a3ysn9hyh7vlomlivfxo3",
"parentId": "cmisc07z601nd5iddolj7twqm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07772235B2;0366;1001250\",\"rsmi\":\"CS(=O)(=O)[c:4]1[n:5][n:6][c:7](-[c:8]2[cH:9][c:10]([O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[n:19][cH:20][cH:21]2)[n:22]1[CH3:23].[CH3:1][CH:2]([OH:3])[c:24]1[n:25][o:26][c:27](-[c:28]2[cH:29][c:30]([Cl:31])[cH:32][cH:33][cH:34]2)[cH:35]1>O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH:2]([O:3][c:4]1[n:5][n:6][c:7](-[c:8]2[cH:9][c:10]([O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[n:19][cH:20][cH:21]2)[n:22]1[CH3:23])[c:24]1[n:25][o:26][c:27](-[c:28]2[cH:29][c:30]([Cl:31])[cH:32][cH:33][cH:34]2)[cH:35]1\"}",
"molecule": {
"id": "gx9a3ysn9hyh7vlomlivfxo3",
"inchikey": "WUPDUHQGDYEYAJ-UHFFFAOYSA-N",
"smiles": "CC(Oc1nnc(-c2ccnc(OCc3ccccc3)c2)n1C)c1cc(-c2cccc(Cl)c2)on1"
},
"children": [
{
"id": "cmisc07z601nf5iddo1khuqme",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "tkv577qaqyccri13cwgolc0c",
"parentId": "cmisc07z601ne5iddrir3b8ld",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07772235B2;0238;1001222\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[cH:15]1>CO.B.[Na+]>[CH3:1][CH:2]([OH:3])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "tkv577qaqyccri13cwgolc0c",
"inchikey": "FOLGHHVVTIHOLE-UHFFFAOYSA-N",
"smiles": "CC(O)c1cc(-c2cccc(Cl)c2)on1"
},
"children": [
{
"id": "cmisc07z701nh5iddl44g0ft4",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "wjwq30x8326u22um1pr57tzx",
"parentId": "cmisc07z601nf5iddo1khuqme",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wjwq30x8326u22um1pr57tzx",
"inchikey": "UHSJRZGDQIGKGO-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(-c2cccc(Cl)c2)on1"
},
"children": []
}
]
},
{
"id": "cmisc07z601ng5iddzu4dmpvi",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "tilg2o3pqcukeyemodl51tgx",
"parentId": "cmisc07z601ne5iddrir3b8ld",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07772235B2;0348;1001245\",\"rsmi\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][n:2]1[c:3](-[c:4]2[cH:5][c:6](=[O:7])[nH:15][cH:16][cH:17]2)[n:18][n:19][c:20]1[S:21]([CH3:22])(=[O:23])=[O:24]>O=C(O)O.[Ag+].[Ag+]>[CH3:1][n:2]1[c:3](-[c:4]2[cH:5][c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[n:15][cH:16][cH:17]2)[n:18][n:19][c:20]1[S:21]([CH3:22])(=[O:23])=[O:24]\"}",
"molecule": {
"id": "tilg2o3pqcukeyemodl51tgx",
"inchikey": "QWWDUYBNUCKRGC-UHFFFAOYSA-N",
"smiles": "Cn1c(-c2ccnc(OCc3ccccc3)c2)nnc1S(C)(=O)=O"
},
"children": [
{
"id": "cmisc07z701ni5iddrruyivnt",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc07z601ng5iddzu4dmpvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc07z701nj5iddymhfng8h",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "bx7tlahs292gelninu8kxofa",
"parentId": "cmisc07z601ng5iddzu4dmpvi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07772235B2;0337;1001244\",\"rsmi\":\"C[O:7][c:6]1[cH:5][c:4](-[c:3]2[n:2]([CH3:1])[c:13]([S:14]([CH3:15])(=[O:16])=[O:17])[n:12][n:11]2)[cH:10][cH:9][n:8]1>Br.CC(=O)O.CCO>[CH3:1][n:2]1[c:3](-[c:4]2[cH:5][c:6](=[O:7])[nH:8][cH:9][cH:10]2)[n:11][n:12][c:13]1[S:14]([CH3:15])(=[O:16])=[O:17]\"}",
"molecule": {
"id": "bx7tlahs292gelninu8kxofa",
"inchikey": "BMYBHKLAZPHMAP-UHFFFAOYSA-N",
"smiles": "Cn1c(-c2cc[nH]c(=O)c2)nnc1S(C)(=O)=O"
},
"children": [
{
"id": "cmisc07z701nk5iddp6v4jfuj",
"routeId": "cmisc07z501nc5iddfa2adlhh",
"moleculeId": "fuqh5d8ns0xvcidrmwf8eol5",
"parentId": "cmisc07z701nj5iddymhfng8h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fuqh5d8ns0xvcidrmwf8eol5",
"inchikey": "XAKCXLMMOPJCIS-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nnc(S(C)(=O)=O)n2C)ccn1"
},
"children": []
}
]
}
]
}
]
}
]
}
}