Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChiKey
JRTWWAQVDSZFCX-UHFFFAOYSA-N
Route Content Hash
6a4fad36f25f2156e5fd323da02ce6136ba146921e6a83cd8e90e15d52ed2e43
Route Signature
3d301d4753787a915588e5e7fb4a811b4b9bd2cf5c8e5bd982b44f59d82b6af2
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cx800vda8ddnzjnborj",
"signature": "16ea4185126fe39bf45c6472fc72265ef1250b5b0956af5007af9d887aff5c00",
"contentHash": "adc8cd2e01c5cc1dca84a1ccaf1dc583d4c75243af1662bce6b12d9e547c030e",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cx800vaa8ddsqmzvemf",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06848",
"moleculeId": "shyqcat50ehahq4rewiivwup",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "shyqcat50ehahq4rewiivwup",
"inchikey": "JRTWWAQVDSZFCX-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cx900vea8dd3r8gxpmh",
"routeId": "cmisc0cx800vda8ddnzjnborj",
"moleculeId": "shyqcat50ehahq4rewiivwup",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046648A1;0693;1840513\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1.[NH:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1)[N:10]1[CH2:11][CH2:12][CH:13]([c:14]2[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "shyqcat50ehahq4rewiivwup",
"inchikey": "JRTWWAQVDSZFCX-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)nn1)N1CCC(c2ccccc2C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc0cx900vfa8ddf8zvmnjd",
"routeId": "cmisc0cx800vda8ddnzjnborj",
"moleculeId": "dmmlp1khpvoqpx11nujvbeuv",
"parentId": "cmisc0cx900vea8dd3r8gxpmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dmmlp1khpvoqpx11nujvbeuv",
"inchikey": "KFWQOXAWVPAOKE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1C1CCNCC1"
},
"children": []
},
{
"id": "cmisc0cx900vga8ddi24uuds8",
"routeId": "cmisc0cx800vda8ddnzjnborj",
"moleculeId": "r3uomekngf12ibl9k0ik8l5n",
"parentId": "cmisc0cx900vea8dd3r8gxpmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3uomekngf12ibl9k0ik8l5n",
"inchikey": "HHGZQZULOHYEOH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)nn1"
},
"children": []
}
]
}
}