Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(COc2ccc(-c3ccc(Br)cc3)cc2)ccc[n+]1[O-]
InChiKey
YWTHUSRHMHLZCI-UHFFFAOYSA-N
Route Signature
bf764d33750673f02cb1aa02dcbe6746c0d6b2c1352e2982d4c2905e84f16c12
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvz00v219dd1veqiwpn",
"signature": "bf764d33750673f02cb1aa02dcbe6746c0d6b2c1352e2982d4c2905e84f16c12",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cu900jza8dd0e5fck76",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08627",
"moleculeId": "vsl36zzoha62h71w6yzsj62u",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vsl36zzoha62h71w6yzsj62u",
"inchikey": "YWTHUSRHMHLZCI-UHFFFAOYSA-N",
"smiles": "COc1c(COc2ccc(-c3ccc(Br)cc3)cc2)ccc[n+]1[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzw000v319dd3pi7mnxl",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "vsl36zzoha62h71w6yzsj62u",
"parentId": null,
"reactionStepId": "u4x6k1jrdo4eq317339ws26l",
"isLeaf": false,
"molecule": {
"id": "vsl36zzoha62h71w6yzsj62u",
"inchikey": "YWTHUSRHMHLZCI-UHFFFAOYSA-N",
"smiles": "COc1c(COc2ccc(-c3ccc(Br)cc3)cc2)ccc[n+]1[O-]"
},
"reactionStep": {
"id": "u4x6k1jrdo4eq317339ws26l",
"reactionHash": "197e7a7183229ecd5bf5ada76bb3234fa0e50999bc010ae15cfe91dcc24ba1c5",
"template": null,
"metadata": "{\"ID\":\"US20100279986A1;0419;967247\",\"rsmi\":\"O=C(O[OH:5])c1cccc(Cl)c1.[CH3:1][O:2][c:3]1[n:4][cH:6][cH:7][cH:8][c:9]1[CH2:10][O:11][c:12]1[cH:13][cH:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([Br:20])[cH:21][cH:22]2)[cH:23][cH:24]1>ClCCl>[CH3:1][O:2][c:3]1[n+:4]([O-:5])[cH:6][cH:7][cH:8][c:9]1[CH2:10][O:11][c:12]1[cH:13][cH:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([Br:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisbzzw000v419ddeb90ehzd",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "roz6949tvb7ltfr8lp8b8ga9",
"parentId": "cmisbzzw000v319dd3pi7mnxl",
"reactionStepId": "hrteym0sow1moo3k63mlrvsc",
"isLeaf": false,
"molecule": {
"id": "roz6949tvb7ltfr8lp8b8ga9",
"inchikey": "ZTUIIRBMVIGFJS-UHFFFAOYSA-N",
"smiles": "COc1ncccc1COc1ccc(-c2ccc(Br)cc2)cc1"
},
"reactionStep": {
"id": "hrteym0sow1moo3k63mlrvsc",
"reactionHash": "95fb6b461016504a261a80430dce104b86c982c1a3de1a1b77a883071df641e9",
"template": null,
"metadata": "{\"ID\":\"US20100279986A1;0418;967246\",\"rsmi\":\"O[c:11]1[cH:12][cH:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1.[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][cH:7][c:8]1[CH2:9][OH:10]>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][cH:7][c:8]1[CH2:9][O:10][c:11]1[cH:12][cH:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisbzzw000v619dd4gxv2w5q",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "gyyl4n8d173ihtzhzz4ov2cj",
"parentId": "cmisbzzw000v419ddeb90ehzd",
"reactionStepId": "u6cd56nfk8p7ucvuja2mo6p9",
"isLeaf": false,
"molecule": {
"id": "gyyl4n8d173ihtzhzz4ov2cj",
"inchikey": "OFWONXXWLCHTSR-UHFFFAOYSA-N",
"smiles": "COc1ncccc1CO"
},
"reactionStep": {
"id": "u6cd56nfk8p7ucvuja2mo6p9",
"reactionHash": "d3a0150aa9cb85de262a8a595efdab8493965f93f35ee547392bfa73b3f64c87",
"template": null,
"metadata": "{\"ID\":\"US20100279986A1;0417;967245\",\"rsmi\":\"[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][cH:7][c:8]1[CH:9]=[O:10]>CCO.B.[Na+]>[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][cH:7][c:8]1[CH2:9][OH:10]\"}"
},
"children": [
{
"id": "cmisbzzw000v819ddhlarr4m4",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "v67xbvfimnxuphztvcem8sty",
"parentId": "cmisbzzw000v619dd4gxv2w5q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v67xbvfimnxuphztvcem8sty",
"inchikey": "PIFFMIDNNWOQLK-UHFFFAOYSA-N",
"smiles": "COc1ncccc1C=O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzw000v719dd93t6ssjs",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "igedzh4d5oo79v1snhg2ygh3",
"parentId": "cmisbzzw000v419ddeb90ehzd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "igedzh4d5oo79v1snhg2ygh3",
"inchikey": "ARUBXNBYMCVENE-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-c2ccc(Br)cc2)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzw000v519dd61vrw69z",
"routeId": "cmisbzzvz00v219dd1veqiwpn",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzzw000v319dd3pi7mnxl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
}