Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12
InChiKey
RIKUKWAHWCIYBG-UHFFFAOYSA-N
Route Signature
b6841021098ca85169884fc899aeca39e66da173f3dcd0147dad55049bcb7ef0
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_5cbe74cdc96648994e40ba9e",
"signature": "b6841021098ca85169884fc899aeca39e66da173f3dcd0147dad55049bcb7ef0",
"contentHash": "bf8b0a3dad56994f588f8bdcfd4ecf094f53631e127d35b137a40b96bdd4124d",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_2cf445104ef1d87574d11182",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-04968",
"moleculeId": "sa_8d7850d15e2d8714fc3421fd",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_8d7850d15e2d8714fc3421fd",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "2692",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_8d7850d15e2d8714fc3421fd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8d7850d15e2d8714fc3421fd",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12",
"reactionStepId": "sa_179f65372f0be06a767f1aa8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130165651A1;0439;1387248\",\"rsmi\":\"Clc1cccc2cc([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[nH]c12.[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:17][c:18]2[cH:19][cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[cH:17][c:18]2[cH:19][cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Clc1cccc2cc([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[nH]c12.[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:17][c:18]2[cH:19][cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[cH:17][c:18]2[cH:19][cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_179f65372f0be06a767f1aa8",
"reactionHash": "f16f0eb8365013f76403163faaa4ee67342f5e8ae8007cc1bbed75d6bee846d5"
},
"children": [
{
"id": "2693",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_0be11bc3f2166f3d84c77680",
"parentId": "2692",
"isLeaf": false,
"molecule": {
"id": "sa_0be11bc3f2166f3d84c77680",
"inchikey": "GCBQXISUKKDBPP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc3cccc(Cl)c3[nH]2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc3cccc(Cl)c3[nH]2)OC1(C)C",
"reactionStepId": "sa_a025614846f7e19327d12ead",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130165651A1;0402;1387230\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.[cH:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]2[nH:15]1>CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.COCCOC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]3[nH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.[cH:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]2[nH:15]1>CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.COCCOC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]3[nH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_a025614846f7e19327d12ead",
"reactionHash": "e7dd2ea2d22173a8c50aed03c0d67b258e1812e6293db27a13cfcd036a7e0c41"
},
"children": [
{
"id": "2694",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "2693",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2695",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_b820228ab7ea462de036eefb",
"parentId": "2693",
"isLeaf": true,
"molecule": {
"id": "sa_b820228ab7ea462de036eefb",
"inchikey": "WMYQAKANKREQLM-UHFFFAOYSA-N",
"smiles": "Clc1cccc2cc[nH]c12"
},
"smiles": "Clc1cccc2cc[nH]c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2696",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_1cd305e6e09c66bbeaaf33e8",
"parentId": "2692",
"isLeaf": false,
"molecule": {
"id": "sa_1cd305e6e09c66bbeaaf33e8",
"inchikey": "UOFKEBQFRTULGS-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc[nH]c12"
},
"smiles": "CCOc1cccc2cc[nH]c12",
"reactionStepId": "sa_d6e13bcb18fe0975babbc488",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130165651A1;0437;1387247\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_d6e13bcb18fe0975babbc488",
"reactionHash": "ac69f5004a5a5445ee990f98e4aadd57d80b9a7ab704bbdc984bd9888273d182"
},
"children": [
{
"id": "2697",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "2696",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2698",
"routeId": "sa_5cbe74cdc96648994e40ba9e",
"moleculeId": "sa_a7ec80c19b3a0450504644d3",
"parentId": "2696",
"isLeaf": true,
"molecule": {
"id": "sa_a7ec80c19b3a0450504644d3",
"inchikey": "ORVPXPKEZLTMNW-UHFFFAOYSA-N",
"smiles": "Oc1cccc2cc[nH]c12"
},
"smiles": "Oc1cccc2cc[nH]c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}