Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NNc1ccc(C(=O)N2CCOCC2)cn1
InChiKey
DHCHNBJAKQCESA-UHFFFAOYSA-N
Route Content Hash
4fb8d94b7cac771e0ce7b10329ac3079b27f03c4711039632671d0c8cc822f5a
Route Signature
12961a3a01c88909728925a5ee38a87ec43bff5ad9d175369e9ee5c98e48d7cf
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzp1006a19ddkfnemxwt",
"signature": "12961a3a01c88909728925a5ee38a87ec43bff5ad9d175369e9ee5c98e48d7cf",
"contentHash": "4fb8d94b7cac771e0ce7b10329ac3079b27f03c4711039632671d0c8cc822f5a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpl003na8ddmu0dkspp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05207",
"moleculeId": "r63vi2oiz1k00bpja9g7yetv",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r63vi2oiz1k00bpja9g7yetv",
"inchikey": "DHCHNBJAKQCESA-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzp1006b19ddeaplehm9",
"routeId": "cmisbzzp1006a19ddkfnemxwt",
"moleculeId": "r63vi2oiz1k00bpja9g7yetv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080014189A1;0277;536942\",\"rsmi\":\"Cl[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1.[NH2:1][NH2:2]>CCN(CC)CC.CCO>[NH2:1][NH:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][n:16]1\"}",
"molecule": {
"id": "r63vi2oiz1k00bpja9g7yetv",
"inchikey": "DHCHNBJAKQCESA-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)N2CCOCC2)cn1"
},
"children": [
{
"id": "cmisbzzp1006c19ddjbfat7hv",
"routeId": "cmisbzzp1006a19ddkfnemxwt",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzzp1006b19ddeaplehm9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
},
{
"id": "cmisbzzp1006d19ddlfvhj5s7",
"routeId": "cmisbzzp1006a19ddkfnemxwt",
"moleculeId": "l2qxg73ckzjikfane6tspf7m",
"parentId": "cmisbzzp1006b19ddeaplehm9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080014189A1;0274;536941\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1.[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>CCN(CC)CC.ClCCl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1\"}",
"molecule": {
"id": "l2qxg73ckzjikfane6tspf7m",
"inchikey": "FCXXBTYIFBFZML-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nc1)N1CCOCC1"
},
"children": [
{
"id": "cmisbzzp2006e19dd5o88r93g",
"routeId": "cmisbzzp1006a19ddkfnemxwt",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzzp1006d19ddlfvhj5s7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzzp2006f19dd23y988x3",
"routeId": "cmisbzzp1006a19ddkfnemxwt",
"moleculeId": "d5mtxs5ujwhwf1yl28c0oyqp",
"parentId": "cmisbzzp1006d19ddlfvhj5s7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d5mtxs5ujwhwf1yl28c0oyqp",
"inchikey": "FMEBIWNKYZUWFV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(Cl)nc1"
},
"children": []
}
]
}
]
}
}