Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1
InChiKey
QZZARMYSHWPFSK-UHFFFAOYSA-N
Route Content Hash
378a989bce9d640d5d0edf600edb82303c8ad6c1f7b12f6f68b6a1d73e8fad3e
Route Signature
c2747783f24deeae471104cda400bb5a2880fa32fbda1b5e24663d32c9565afb
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d5r01wfa8ddvk7kj14c",
"signature": "259ce94cadbc56e48f154a2fd3c0d1f04f6fe3e434de162b7cd119a3d7f65745",
"contentHash": "0150134892bedd7f843e9df880fb5808dd174c31e665fc8f7e2b7d33fbeee055",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d5n01vsa8ddx1fnb8tn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01209",
"moleculeId": "d7lajfey7588on2hq4i6dd32",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d7lajfey7588on2hq4i6dd32",
"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d5r01wga8ddu9asm3ge",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "d7lajfey7588on2hq4i6dd32",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495769\",\"rsmi\":\"O=[CH:14][c:15]1[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:23]1>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "d7lajfey7588on2hq4i6dd32",
"inchikey": "QZZARMYSHWPFSK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1"
},
"children": [
{
"id": "cmisc0d5r01wha8dd3nqfjt4d",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "wb5e6m65mljk8c9tgzafmkbn",
"parentId": "cmisc0d5r01wga8ddu9asm3ge",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495768\",\"rsmi\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:14]2)cc1>CC(=O)O.CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:14]1\"}",
"molecule": {
"id": "wb5e6m65mljk8c9tgzafmkbn",
"inchikey": "WIEJVMZWPIUWHO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCNC1"
},
"children": [
{
"id": "cmisc0d5r01wja8ddchyp6bxw",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "fm6caiyeo8e7eq8rkbii8ows",
"parentId": "cmisc0d5r01wha8dd3nqfjt4d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495767\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21]1\"}",
"molecule": {
"id": "fm6caiyeo8e7eq8rkbii8ows",
"inchikey": "MHRKPCRXBAHJGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCN(Cc2ccccc2)C1"
},
"children": [
{
"id": "cmisc0d5r01wka8dddtodl114",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0d5r01wja8ddchyp6bxw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0d5r01wla8dd8tegehpr",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "z6s64yllp5xklm4gn7mvknrv",
"parentId": "cmisc0d5r01wja8ddchyp6bxw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z6s64yllp5xklm4gn7mvknrv",
"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0d5r01wia8ddhh23mr5v",
"routeId": "cmisc0d5r01wfa8ddvk7kj14c",
"moleculeId": "anr0t9bicasefijgq7r9dl2m",
"parentId": "cmisc0d5r01wga8ddu9asm3ge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anr0t9bicasefijgq7r9dl2m",
"inchikey": "LLMLNAVBOAMOEE-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(Cl)c1Cl"
},
"children": []
}
]
}
}