Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1(C)Oc2cccc(CBr)c2O1
InChiKey
IGLHLSQGCIYIQH-UHFFFAOYSA-N
Route Content Hash
5210517cedaad5e30384d56bfa4fcad7d6a8867366ddb98e0670f410424c04eb
Route Signature
ddc67d359c608bb67ed35caf28e79a5e138d2b16cbc3ec7b81ae25da5c00af9d
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzqh00b419ddnvyd9nb1",
"signature": "ddc67d359c608bb67ed35caf28e79a5e138d2b16cbc3ec7b81ae25da5c00af9d",
"contentHash": "5210517cedaad5e30384d56bfa4fcad7d6a8867366ddb98e0670f410424c04eb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqh00b319dd2iyhd32f",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07646",
"moleculeId": "jyvuv9hqcpwgj0vb3bb8uq0y",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jyvuv9hqcpwgj0vb3bb8uq0y",
"inchikey": "IGLHLSQGCIYIQH-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqi00b519dd6bk1c7c4",
"routeId": "cmisbzzqh00b419ddnvyd9nb1",
"moleculeId": "jyvuv9hqcpwgj0vb3bb8uq0y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156575A1;1211;723991\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:12][cH:13][cH:14]2)[O:8]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH2:10][Br:11])[cH:12][cH:13][cH:14]2)[O:8]1\"}",
"molecule": {
"id": "jyvuv9hqcpwgj0vb3bb8uq0y",
"inchikey": "IGLHLSQGCIYIQH-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(CBr)c2O1"
},
"children": [
{
"id": "cmisbzzqi00b619dd6u6wjv3f",
"routeId": "cmisbzzqh00b419ddnvyd9nb1",
"moleculeId": "xpy2m43b9r2j6prqwuox0z0v",
"parentId": "cmisbzzqi00b519dd6bk1c7c4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156575A1;1208;723990\",\"rsmi\":\"O[c:6]1[c:7]([OH:8])[c:9]([CH3:10])[cH:11][cH:12][cH:13]1.[CH3:1][CH2:2][C:3]([CH3:4])=[O:5]>Cc1ccccc1.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][CH2:2][C:3]1([CH3:4])[O:5][c:6]2[c:7]([c:9]([CH3:10])[cH:11][cH:12][cH:13]2)[O:8]1\"}",
"molecule": {
"id": "xpy2m43b9r2j6prqwuox0z0v",
"inchikey": "TTYWEVONZFRGAI-UHFFFAOYSA-N",
"smiles": "CCC1(C)Oc2cccc(C)c2O1"
},
"children": [
{
"id": "cmisbzzqi00b819ddjd93umod",
"routeId": "cmisbzzqh00b419ddnvyd9nb1",
"moleculeId": "jxr6af3hwpv2ck0xjwnn9zpj",
"parentId": "cmisbzzqi00b619dd6u6wjv3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jxr6af3hwpv2ck0xjwnn9zpj",
"inchikey": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N",
"smiles": "CCC(C)=O"
},
"children": []
},
{
"id": "cmisbzzqi00b919dd6ajcg7ox",
"routeId": "cmisbzzqh00b419ddnvyd9nb1",
"moleculeId": "brw628gkk70fbgyag1l4510e",
"parentId": "cmisbzzqi00b619dd6u6wjv3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "brw628gkk70fbgyag1l4510e",
"inchikey": "PGSWEKYNAOWQDF-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1O"
},
"children": []
}
]
},
{
"id": "cmisbzzqi00b719ddmrzexek8",
"routeId": "cmisbzzqh00b419ddnvyd9nb1",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzqi00b519dd6bk1c7c4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}