Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1
InChiKey
FELRHLQUWBGYCT-UHFFFAOYSA-N
Route Signature
30f8746dbdf0c9b89a096d3cea953e65ea4f986979d4962432edb20b4f6a6ecd
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_1f81e264fcdcde40539c451d",
"signature": "30f8746dbdf0c9b89a096d3cea953e65ea4f986979d4962432edb20b4f6a6ecd",
"contentHash": "89b12f5cc6091cc05be177ef596ac1de00fa04c408cb3a86b5f420c5e697d965",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_89f596601ad11c7e187e16a8",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07422",
"moleculeId": "sa_8282ed5fe652fc2e8b034ae8",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_8282ed5fe652fc2e8b034ae8",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2979",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_8282ed5fe652fc2e8b034ae8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8282ed5fe652fc2e8b034ae8",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1",
"reactionStepId": "sa_cc115e2423699d15baa01896",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04761415;;177864\",\"rsmi\":\"O=[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:22][CH2:21]1)[NH:8][NH2:9].[C:10](=[S:11])=[N:12][CH2:13][c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1>CCO>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[n:8][n:9][c:10]([SH:11])[n:12]2[CH2:13][c:14]2[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:22][CH2:21]1)[NH:8][NH2:9].[C:10](=[S:11])=[N:12][CH2:13][c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1>CCO>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[n:8][n:9][c:10]([SH:11])[n:12]2[CH2:13][c:14]2[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"reactionStep": {
"id": "sa_cc115e2423699d15baa01896",
"reactionHash": "3b37476c76e2bc2be057569266285c47c953900165580f3fe4543ff6d8d28496"
},
"children": [
{
"id": "2980",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_0cacc743274fa63176eb3a2f",
"parentId": "2979",
"isLeaf": false,
"molecule": {
"id": "sa_0cacc743274fa63176eb3a2f",
"inchikey": "CCKNPKNHNFDGND-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CN=C=S)c1"
},
"smiles": "Fc1cccc(CN=C=S)c1",
"reactionStepId": "sa_9c60b3db96b8ce14c3676478",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04761415;;177863\",\"rsmi\":\"S=[C:9]=[S:10].[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:11]1>C(=NC1CCCCC1)=NC1CCCCC1.CCOCC>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][N:8]=[C:9]=[S:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"S=[C:9]=[S:10].[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:11]1>C(=NC1CCCCC1)=NC1CCCCC1.CCOCC>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][N:8]=[C:9]=[S:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_9c60b3db96b8ce14c3676478",
"reactionHash": "3c003d901b34d537281b175698f7fa4d08bbf943e93aad235294b01b8eeebd36"
},
"children": [
{
"id": "2981",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_c2cc747453865590fa1e9fc3",
"parentId": "2980",
"isLeaf": true,
"molecule": {
"id": "sa_c2cc747453865590fa1e9fc3",
"inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N",
"smiles": "S=C=S"
},
"smiles": "S=C=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2982",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_d643b8487cb0e83b3095f092",
"parentId": "2980",
"isLeaf": true,
"molecule": {
"id": "sa_d643b8487cb0e83b3095f092",
"inchikey": "QVSVMNXRLWSNGS-UHFFFAOYSA-N",
"smiles": "NCc1cccc(F)c1"
},
"smiles": "NCc1cccc(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2983",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_d9ef9aa594a692f1480e16bf",
"parentId": "2979",
"isLeaf": false,
"molecule": {
"id": "sa_d9ef9aa594a692f1480e16bf",
"inchikey": "FNXGWGAOSHYTSX-UHFFFAOYSA-N",
"smiles": "CN1CCN(CC(O)=NN)CC1"
},
"smiles": "CN1CCN(CC(=O)NN)CC1",
"reactionStepId": "sa_bdbbb201ae7b9410a7aa75f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04761415;;177862\",\"rsmi\":\"CO[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:12][CH2:11]1)=[O:8].[NH2:9][NH2:10]>CCO.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][C:7](=[O:8])[NH:9][NH2:10])[CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"CO[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:12][CH2:11]1)=[O:8].[NH2:9][NH2:10]>CCO.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][C:7](=[O:8])[NH:9][NH2:10])[CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_bdbbb201ae7b9410a7aa75f2",
"reactionHash": "0606dc7aa8cd6f4e917e1d85e61d4ea515f22317c0904902d2bb9755b9b213b1"
},
"children": [
{
"id": "2984",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_b707836064538428b68d8a97",
"parentId": "2983",
"isLeaf": true,
"molecule": {
"id": "sa_b707836064538428b68d8a97",
"inchikey": "LGFZMXDFNYFURS-UHFFFAOYSA-N",
"smiles": "COC(=O)CN1CCN(C)CC1"
},
"smiles": "COC(=O)CN1CCN(C)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2985",
"routeId": "sa_1f81e264fcdcde40539c451d",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "2983",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}