Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl
InChiKey
DQDPZIRMUJBHTI-UHFFFAOYSA-N
Route Content Hash
28d2b0453abc63e0721af9cf625cd504d0d4fd507e4b3bc2fc24b150bd80e759
Route Signature
d36c605131722a2e5a96f0112007e1eea38aaa8f0d309ea97bb67a349755a18c
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwo30014zfddyy71z3ac",
"signature": "d36c605131722a2e5a96f0112007e1eea38aaa8f0d309ea97bb67a349755a18c",
"contentHash": "28d2b0453abc63e0721af9cf625cd504d0d4fd507e4b3bc2fc24b150bd80e759",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fn10014bodddk33tw0z",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08980",
"moleculeId": "b6br5yz413fd191r3rdjlpgw",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "b6br5yz413fd191r3rdjlpgw",
"inchikey": "DQDPZIRMUJBHTI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwo40015zfddlee0ym92",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "b6br5yz413fd191r3rdjlpgw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152166A1;0091;895858\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10].[N-:11]=[N+:12]=[N:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]>Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH:8]([CH3:9])[CH3:10])[n:11][n:12][n:13]1-[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]\"}",
"molecule": {
"id": "b6br5yz413fd191r3rdjlpgw",
"inchikey": "DQDPZIRMUJBHTI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl"
},
"children": [
{
"id": "cmisbzwo40016zfddhsyqwd7w",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "ycwxkj35lpzsqutzrzuyiqo6",
"parentId": "cmisbzwo40015zfddlee0ym92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152166A1;0083;895853\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH:6]#[C:7][CH:8]([CH3:9])[CH3:10]>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10]\"}",
"molecule": {
"id": "ycwxkj35lpzsqutzrzuyiqo6",
"inchikey": "VYXQGOIIOVRLKW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C#CC(C)C"
},
"children": [
{
"id": "cmisbzwo50018zfddbhv5xm3o",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "bo4xer4ehvbm5gadfqva4iq6",
"parentId": "cmisbzwo40016zfddhsyqwd7w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bo4xer4ehvbm5gadfqva4iq6",
"inchikey": "USCSRAJGJYMJFZ-UHFFFAOYSA-N",
"smiles": "C#CC(C)C"
},
"children": []
},
{
"id": "cmisbzwo50019zfdd8tkqm6i0",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "z510cjm7wc5k5m5dv1mtnyb6",
"parentId": "cmisbzwo40016zfddhsyqwd7w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z510cjm7wc5k5m5dv1mtnyb6",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwo50017zfddba1jpikx",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "qjaunsnhyh7kp8qwv8lwx5bi",
"parentId": "cmisbzwo40015zfddlee0ym92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152166A1;0081;895852\",\"rsmi\":\"[N-]=[N+:2]=[N-:1].[NH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>CCOC(C)=O.Cl.O.O=NO.[Na+].[Na+]>[N-:1]=[N+:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"}",
"molecule": {
"id": "qjaunsnhyh7kp8qwv8lwx5bi",
"inchikey": "BYRWOSJFHWKXET-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=Nc1c(Cl)cccc1Cl"
},
"children": [
{
"id": "cmisbzwo5001azfddsexwrso5",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "ysoxk3l46pj6lx1cndxddujy",
"parentId": "cmisbzwo50017zfddba1jpikx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ysoxk3l46pj6lx1cndxddujy",
"inchikey": "JDMFXJULNGEPOI-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)cccc1Cl"
},
"children": []
},
{
"id": "cmisbzwo5001bzfddgq87pfy0",
"routeId": "cmisbzwo30014zfddyy71z3ac",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzwo50017zfddba1jpikx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
}