Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccsc4)cc3)C(=O)OC2)cc1
InChiKey
OBVPODIMYDCOGS-UHFFFAOYSA-N
Route Content Hash
49d6caf83fd51ea2d01394a9c4bdfe7c7b6c4728237840394aba7b7442e5e94f
Route Signature
29af9ac1b3468298ec0a5503f15eddd45afd4cfd3551e970790a0fda3880afc9
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07my00ee5idd57dy3ugo",
"signature": "29af9ac1b3468298ec0a5503f15eddd45afd4cfd3551e970790a0fda3880afc9",
"contentHash": "49d6caf83fd51ea2d01394a9c4bdfe7c7b6c4728237840394aba7b7442e5e94f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07my00ed5idd9vwzm4l1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09261",
"moleculeId": "wymzxrrb29x4oc2rxc0e68lm",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wymzxrrb29x4oc2rxc0e68lm",
"inchikey": "OBVPODIMYDCOGS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccsc4)cc3)C(=O)OC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07my00ef5iddhhfqqnit",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "wymzxrrb29x4oc2rxc0e68lm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0643;115893\",\"rsmi\":\"O=[C:9]([c:8]1[cH:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:27][cH:26]1)[CH2:25]Br.[CH2:10]([c:11]1[cH:12][cH:13][c:14](-[c:15]2[cH:16][s:17][cH:18][cH:19]2)[cH:20][cH:21]1)[C:22](=[O:23])[OH:24]>C1CCC2=NCCCN2CC1.CC#N.CCN(CC)CC.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9]2=[C:10]([c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][s:17][cH:18][cH:19]4)[cH:20][cH:21]3)[C:22](=[O:23])[O:24][CH2:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "wymzxrrb29x4oc2rxc0e68lm",
"inchikey": "OBVPODIMYDCOGS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccsc4)cc3)C(=O)OC2)cc1"
},
"children": [
{
"id": "cmisc07my00eg5idd648r5jlh",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "h3h5wbnits0punq9k75fzoh7",
"parentId": "cmisc07my00ef5iddhhfqqnit",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0640;115892\",\"rsmi\":\"Br[Br:12].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[CH3:11])[cH:13][cH:14]1>ClC(Cl)Cl.O.[Al+3].Cl.Cl.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[CH2:11][Br:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "h3h5wbnits0punq9k75fzoh7",
"inchikey": "JOCMYOUZIDSYFO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C(=O)CBr)cc1"
},
"children": [
{
"id": "cmisc07mz00ei5iddq2h79frd",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc07my00eg5idd648r5jlh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc07mz00ej5iddsib6bsk8",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "p2cb0iskyhu5wgcimhgk9zo2",
"parentId": "cmisc07my00eg5idd648r5jlh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p2cb0iskyhu5wgcimhgk9zo2",
"inchikey": "KAVZYDHKJNABPC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(S(C)(=O)=O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07mz00eh5iddm0jfleob",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "w5fbk65luox7ulv5r8f9n6et",
"parentId": "cmisc07my00ef5iddhhfqqnit",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0635;115891\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:5]([CH2:4][C:2](=[O:1])[OH:3])[cH:15][cH:14]1.OB(O)[c:9]1[cH:10][s:11][cH:12][cH:13]1>COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][s:11][cH:12][cH:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "w5fbk65luox7ulv5r8f9n6et",
"inchikey": "BUVVMCSDRGHLCC-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(-c2ccsc2)cc1"
},
"children": [
{
"id": "cmisc07mz00ek5iddgxx2we3s",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "zaddq5lmzi9jn20clpcybkmt",
"parentId": "cmisc07mz00eh5iddm0jfleob",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zaddq5lmzi9jn20clpcybkmt",
"inchikey": "QOWSWEBLNVACCL-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisc07mz00el5iddahcc603e",
"routeId": "cmisc07my00ee5idd57dy3ugo",
"moleculeId": "omvx8ynbuob1u03l6ewf9p4g",
"parentId": "cmisc07mz00eh5iddm0jfleob",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "omvx8ynbuob1u03l6ewf9p4g",
"inchikey": "QNMBSXGYAQZCTN-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccsc1"
},
"children": []
}
]
}
]
}
}