Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1
InChiKey
XNOZAJIYVNYLEI-UHFFFAOYSA-N
Route Content Hash
d5fab2050795c6de85125d561bc41058ea93f663cc7d84cd92c71698d4132b72
Route Signature
c8321222277102708aff9244f2819764eebb6fedc1107b13ef84463fbfa51676
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ft200otbodd0sylcqi8",
"signature": "365e8b896588238d5764d5ac5a3aed6fe10953690070b3c01d65de5645308600",
"contentHash": "9056c522f9f3d5c2262fdf2c230b9040a3e53dccddfe6c1cc67bb156ebddc37b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0ft100oqbodd2gkr0ncq",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08366",
"moleculeId": "v9b9armd8pz5lyroyy3fz9f3",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v9b9armd8pz5lyroyy3fz9f3",
"inchikey": "XNOZAJIYVNYLEI-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0ft300ouboddkiuunfm6",
"routeId": "cmisc0ft200otbodd0sylcqi8",
"moleculeId": "v9b9armd8pz5lyroyy3fz9f3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0299;737175\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:10](=[O:11])[N:12]2[CH2:13][CH2:14][N:15]([c:16]3[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]3)[CH2:24][CH2:25]2)cc1.[CH3:1][N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][OH:9]>C1CCOC1.[HH].[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][O:5][CH2:6][CH:7]1[CH2:8][O:9][C:10](=[O:11])[N:12]1[CH2:13][CH2:14][N:15]([c:16]2[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "v9b9armd8pz5lyroyy3fz9f3",
"inchikey": "XNOZAJIYVNYLEI-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1COC(=O)N1CCN(c2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisc0ft300ovbodd3dg9znro",
"routeId": "cmisc0ft200otbodd0sylcqi8",
"moleculeId": "pqx9qlbeb5eup7vr7cqvoy0l",
"parentId": "cmisc0ft300ouboddkiuunfm6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pqx9qlbeb5eup7vr7cqvoy0l",
"inchikey": "WXGKNIRSXCAEEP-UHFFFAOYSA-N",
"smiles": "CN1CCOCC1CO"
},
"children": []
},
{
"id": "cmisc0ft300owbodd6o81t6qp",
"routeId": "cmisc0ft200otbodd0sylcqi8",
"moleculeId": "yiu3eftpazxubeqeka2pok81",
"parentId": "cmisc0ft300ouboddkiuunfm6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090181967A1;0188;737139\",\"rsmi\":\"Cl[C:2](=[O:1])[O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([c:17]2[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>C1CCOC1.CCN(CC)CC>[O:1]=[C:2]([O:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([c:17]2[c:18]([F:19])[cH:20][c:21]([F:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "yiu3eftpazxubeqeka2pok81",
"inchikey": "IJPSKCLYVSRGSK-UHFFFAOYSA-N",
"smiles": "O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(F)cc2F)CC1"
},
"children": [
{
"id": "cmisc0ft300oxboddcwkmroz6",
"routeId": "cmisc0ft200otbodd0sylcqi8",
"moleculeId": "spd058wzgwhx0ymt5xooiunb",
"parentId": "cmisc0ft300owbodd6o81t6qp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "spd058wzgwhx0ymt5xooiunb",
"inchikey": "CMCSPBOWEYUGHB-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)c(F)c1"
},
"children": []
},
{
"id": "cmisc0ft300oyboddu0bzit0q",
"routeId": "cmisc0ft200otbodd0sylcqi8",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc0ft300owbodd6o81t6qp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
}