Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)N1CCC(CN2CCC(CN)CC2)CC1
InChiKey
ANDJYVHXNFFOJE-UHFFFAOYSA-N
Route Content Hash
e74c03742093d3fd409aa3cb74d25417f5604febcc2ef8051528dde6c2383fe5
Route Signature
3a8f9bef4a89a29de30984640c4b687dc89999c43a28d5416ba5ad7647c83e15
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003901m319ddtpsqpud2",
"signature": "3a8f9bef4a89a29de30984640c4b687dc89999c43a28d5416ba5ad7647c83e15",
"contentHash": "e74c03742093d3fd409aa3cb74d25417f5604febcc2ef8051528dde6c2383fe5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cy900zea8ddd7xxj50v",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03973",
"moleculeId": "i5qodzdep6v563pju7fg1in7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i5qodzdep6v563pju7fg1in7",
"inchikey": "ANDJYVHXNFFOJE-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(CN2CCC(CN)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc003a01m419ddmy4cnfs1",
"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "i5qodzdep6v563pju7fg1in7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183761A1;0223;1715463\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:15][CH2:14][CH:13]1[CH2:12][CH2:11][N:10]([CH2:9][CH:8]2[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:19][CH2:18]2)[CH2:17][CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH:13]([CH2:14][NH2:15])[CH2:16][CH2:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "i5qodzdep6v563pju7fg1in7",
"inchikey": "ANDJYVHXNFFOJE-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(CN2CCC(CN)CC2)CC1"
},
"children": [
{
"id": "cmisc003a01m519ddio8l3dc6",
"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "gi3d0cp4efzqq5niwwoqjza6",
"parentId": "cmisc003a01m419ddmy4cnfs1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183761A1;0222;1715462\",\"rsmi\":\"O=[CH:9][CH:8]1[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:26][CH2:25]1.[NH:10]1[CH2:11][CH2:12][CH:13]([CH2:14][NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH:13]([CH2:14][NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
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"inchikey": "YYPITLFLCABILG-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(CN2CCC(CNC(=O)OC(C)(C)C)CC2)CC1"
},
"children": [
{
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"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "ovaxlcggepf489sc2vmejmns",
"parentId": "cmisc003a01m519ddio8l3dc6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ovaxlcggepf489sc2vmejmns",
"inchikey": "VHYXAWLOJGIJPC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCNCC1"
},
"children": []
},
{
"id": "cmisc003a01m719ddnue6fwrj",
"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "qauv2k3wba58z6ogammgteoa",
"parentId": "cmisc003a01m519ddio8l3dc6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183761A1;0246;1715471\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([CH:9]=[O:10])[CH2:11][CH2:12]1\"}",
"molecule": {
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"inchikey": "CRPZGXDAOCLHPF-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(C=O)CC1"
},
"children": [
{
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"parentId": "cmisc003a01m719ddnue6fwrj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183761A1;0245;1715470\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1>Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1\"}",
"molecule": {
"id": "s0zpue2y65145ip26d9ua18b",
"inchikey": "XITRBDLPZVGVDX-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(CO)CC1"
},
"children": [
{
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"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc003a01m819ddnkiue88v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jacc2bveowej9u85f56zqnhi",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
},
{
"id": "cmisc003b01ma19dd2qj15bt1",
"routeId": "cmisc003901m319ddtpsqpud2",
"moleculeId": "x3pcwiy7bktp3anyjc6j1w6w",
"parentId": "cmisc003a01m819ddnkiue88v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x3pcwiy7bktp3anyjc6j1w6w",
"inchikey": "XBXHCBLBYQEYTI-UHFFFAOYSA-N",
"smiles": "OCC1CCNCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}