Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1
InChiKey
CZCORHFDBJFJRX-UHFFFAOYSA-N
Route Content Hash
84e1aa247648df837c90e099ba6525d0e48c68304b25f719b379f862c34550df
Route Signature
6b96f885dd222c769388d5d05bc881a25dc46629fea6880b34ef5885c67e893f
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00n603u319ddmm5zm4jr",
"signature": "6b96f885dd222c769388d5d05bc881a25dc46629fea6880b34ef5885c67e893f",
"contentHash": "84e1aa247648df837c90e099ba6525d0e48c68304b25f719b379f862c34550df",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00n603u219ddeoalvk04",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00179",
"moleculeId": "n4zwg91x9ye99eg6dw4hhayy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n4zwg91x9ye99eg6dw4hhayy",
"inchikey": "CZCORHFDBJFJRX-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00n603u419ddhx0zmxed",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "n4zwg91x9ye99eg6dw4hhayy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0256;1727536\",\"rsmi\":\"Br[c:10]1[c:11]([O:12][CH3:13])[cH:14][c:15]2[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]2[cH:22]1.OB(O)[c:9]1[cH:8][c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:23]1>C1CCOC1.C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.O=C(O)O.O=C(O)O.[Ce+3].[Ce+3]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[cH:8][c:9](-[c:10]2[c:11]([O:12][CH3:13])[cH:14][c:15]3[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]3[cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "n4zwg91x9ye99eg6dw4hhayy",
"inchikey": "CZCORHFDBJFJRX-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1"
},
"children": [
{
"id": "cmisc00n703u519dderwogsuh",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "nfiop6dx9e37zojxnzp6yrdq",
"parentId": "cmisc00n603u419ddhx0zmxed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nfiop6dx9e37zojxnzp6yrdq",
"inchikey": "XUIURRYWQBBCCK-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisc00n703u619ddsknrm6aw",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "p6tyx3mmu6hnc939zasmzkgj",
"parentId": "cmisc00n603u419ddhx0zmxed",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0254;1727535\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[n:9][cH:8][c:7]2[cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:14][c:13]2[n:12]1>>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]2[cH:8][n:9][c:10]([Cl:11])[n:12][c:13]2[cH:14]1\"}",
"molecule": {
"id": "p6tyx3mmu6hnc939zasmzkgj",
"inchikey": "DQXKBPJZXVQDEU-UHFFFAOYSA-N",
"smiles": "COc1cc2nc(Cl)ncc2cc1Br"
},
"children": [
{
"id": "cmisc00n703u719ddvyow2nuu",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "e5gad1cwpy5mu5n29k3rmd0a",
"parentId": "cmisc00n703u619ddsknrm6aw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0252;1727534\",\"rsmi\":\"N[c:13]1[c:7]([CH:8]=O)[cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:14]1.[NH2:9][C:10](=[O:11])[NH2:12]>>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]2[cH:8][n:9][c:10]([OH:11])[n:12][c:13]2[cH:14]1\"}",
"molecule": {
"id": "e5gad1cwpy5mu5n29k3rmd0a",
"inchikey": "GTIKGUSZNROYHB-UHFFFAOYSA-N",
"smiles": "COc1cc2nc(O)ncc2cc1Br"
},
"children": [
{
"id": "cmisc00n703u919ddjg3x6gah",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "dvfdxyej0vyqr2dkbptbt8jq",
"parentId": "cmisc00n703u719ddvyow2nuu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0250;1727533\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1>ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]([CH:8]=[O:9])[cH:10][c:11]1[Br:12]\"}",
"molecule": {
"id": "dvfdxyej0vyqr2dkbptbt8jq",
"inchikey": "ATTFTXASVWTGHE-UHFFFAOYSA-N",
"smiles": "COc1cc(N)c(C=O)cc1Br"
},
"children": [
{
"id": "cmisc00n703ub19ddx0vzzf9y",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "umeronpvtm9aicr4yo89dnwt",
"parentId": "cmisc00n703u919ddjg3x6gah",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0248;1727532\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1>ClCCl.[Mn+2].[O-2]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "umeronpvtm9aicr4yo89dnwt",
"inchikey": "MFBXUCNGQIZZLN-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c(N)c1"
},
"children": [
{
"id": "cmisc00n803ud19ddmlyy5q40",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "zakyc4jbq77khxeij3xnc054",
"parentId": "cmisc00n703ub19ddx0vzzf9y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0246;1727531\",\"rsmi\":\"O=[C:8]([c:7]1[c:5]([NH2:6])[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10]1)[OH:9]>C1CCOC1.B>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "AIRVVOQVTLZCFV-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c(N)c1"
},
"children": [
{
"id": "cmisc00n803ue19ddcx4xy2wj",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "wsa492g5z4ugwcmr11gcoop8",
"parentId": "cmisc00n803ud19ddmlyy5q40",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wsa492g5z4ugwcmr11gcoop8",
"inchikey": "HHNWXQCVWVVVQZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)O)c(N)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00n703uc19ddwmqueh9l",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc00n703u919ddjg3x6gah",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc00n703ua19ddt1vypa1v",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "ggoruf12qu4vf8zhy8knsgl7",
"parentId": "cmisc00n703u719ddvyow2nuu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggoruf12qu4vf8zhy8knsgl7",
"inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
"smiles": "NC(N)=O"
},
"children": []
}
]
},
{
"id": "cmisc00n703u819ddgeiq6qjd",
"routeId": "cmisc00n603u319ddmm5zm4jr",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc00n703u619ddsknrm6aw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}