Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChiKey
KDXOPJLFWJBVTG-UHFFFAOYSA-N
Route Content Hash
c3c15ca6e1d6b6af7f4648165e185bbc3699122ee026aab2da1e8831ed68ed0c
Route Signature
1c79a599c8c4da250577d6b461799ed02e5c990d39eefe8f74515e79c0d69860
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": "cmisc09xw008y7qdde1rl8e84",
"signature": "1c79a599c8c4da250577d6b461799ed02e5c990d39eefe8f74515e79c0d69860",
"contentHash": "c3c15ca6e1d6b6af7f4648165e185bbc3699122ee026aab2da1e8831ed68ed0c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xw008x7qddgvs2kz9n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09008",
"moleculeId": "ug2foiekdko59jmyugs2pqza",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ug2foiekdko59jmyugs2pqza",
"inchikey": "KDXOPJLFWJBVTG-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xx008z7qddtb54favf",
"routeId": "cmisc09xw008y7qdde1rl8e84",
"moleculeId": "ug2foiekdko59jmyugs2pqza",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060172989A1;0120;373662\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>CC#N>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1\"}",
"molecule": {
"id": "ug2foiekdko59jmyugs2pqza",
"inchikey": "KDXOPJLFWJBVTG-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1"
},
"children": [
{
"id": "cmisc09xx00907qddbaok6t1v",
"routeId": "cmisc09xw008y7qdde1rl8e84",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc09xx008z7qddtb54favf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "poyj32g9a03w8n19b3obza2i",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
"id": "cmisc09xx00917qddgb9vhe3f",
"routeId": "cmisc09xw008y7qdde1rl8e84",
"moleculeId": "nrxeyu10z47lu9rdmakabo38",
"parentId": "cmisc09xx008z7qddtb54favf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060172989A1;0108;373661\",\"rsmi\":\"Br[CH2:27][CH2:28][CH2:29][Br:30].[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([OH:26])[cH:31][cH:32]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][Br:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "nrxeyu10z47lu9rdmakabo38",
"inchikey": "LWEBZCLVJJHMMJ-UHFFFAOYSA-N",
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(OCCCBr)cc1"
},
"children": [
{
"id": "cmisc09xx00927qddm2fy53vz",
"routeId": "cmisc09xw008y7qdde1rl8e84",
"moleculeId": "b65wmc7pks9epalhpcb9xwn2",
"parentId": "cmisc09xx00917qddgb9vhe3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b65wmc7pks9epalhpcb9xwn2",
"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"children": []
},
{
"id": "cmisc09xx00937qdd90onm3v1",
"routeId": "cmisc09xw008y7qdde1rl8e84",
"moleculeId": "oz56wqc2xnw5sguv0ls0qczc",
"parentId": "cmisc09xx00917qddgb9vhe3f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oz56wqc2xnw5sguv0ls0qczc",
"inchikey": "XDGXUWWNNCNNKZ-UHFFFAOYSA-N",
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}