Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1
InChiKey
WQNBXQMOMBUBRA-UHFFFAOYSA-N
Route Signature
8137c44a2647cadb84bc24cfc4146efe900279f9751a20e4af6d6b0c0d41d5c6
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_1a8102931cb343bd8497c480",
"signature": "8137c44a2647cadb84bc24cfc4146efe900279f9751a20e4af6d6b0c0d41d5c6",
"contentHash": "3f65c267a2f71aee3e73da9c534ca24f5151086c3ee79f5e56f519bea62da4e4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_597c6a2eb4b2748522d709b7",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09828",
"moleculeId": "sa_5625b68b270e1eacf4c7ca02",
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_5625b68b270e1eacf4c7ca02",
"inchikey": "WQNBXQMOMBUBRA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3373",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_5625b68b270e1eacf4c7ca02",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5625b68b270e1eacf4c7ca02",
"inchikey": "WQNBXQMOMBUBRA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1"
},
"smiles": "O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ncccc2Cl)cc1",
"reactionStepId": "sa_d3835530210d3f299ca00450",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142333A1;0329;363409\",\"rsmi\":\"O[C:2](=[O:1])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1>>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1)[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1>>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][n:11][c:12]2[cH:13]1)[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[Cl:24])[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_d3835530210d3f299ca00450",
"reactionHash": "d18fead1348180327affe3390032200c48accd7d209bcdd8f643fb2f3c629427"
},
"children": [
{
"id": "3374",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_13585f82862be448ea5f96a4",
"parentId": "3373",
"isLeaf": false,
"molecule": {
"id": "sa_13585f82862be448ea5f96a4",
"inchikey": "RZAUIOKDXQWSQE-UHFFFAOYSA-N",
"smiles": "Nc1ccc2cccnc2c1"
},
"smiles": "Nc1ccc2cccnc2c1",
"reactionStepId": "sa_bbd41eb675446e61f5f940ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142333A1;0179;363318\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][n:9][c:10]2[cH:11]1\"}",
"reactionStep": {
"id": "sa_bbd41eb675446e61f5f940ed",
"reactionHash": "a5285c5378f9b73012deefc148690231ae700f0c05986058649f3f01ff2e9fad"
},
"children": [
{
"id": "3375",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_bd433b86bf17cbc0004980f8",
"parentId": "3374",
"isLeaf": true,
"molecule": {
"id": "sa_bd433b86bf17cbc0004980f8",
"inchikey": "MXKZSCXYMSXOAO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2cccnc2c1"
},
"smiles": "O=[N+]([O-])c1ccc2cccnc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3376",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_5f655c7301206621ffe453bc",
"parentId": "3373",
"isLeaf": false,
"molecule": {
"id": "sa_5f655c7301206621ffe453bc",
"inchikey": "YXOZZKJQJWMPON-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(-c2ncccc2Cl)cc1"
},
"smiles": "O=C(O)c1ccc(-c2ncccc2Cl)cc1",
"reactionStepId": "sa_8fcaaedf6691744c8eb7e664",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142333A1;0208;363331\",\"rsmi\":\"Cl[c:8]1[n:9][cH:10][cH:11][cH:12][c:13]1[Cl:14].OB(O)[c:7]1[cH:6][cH:5][c:4]([C:2](=[O:1])[OH:3])[cH:16][cH:15]1>>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[n:9][cH:10][cH:11][cH:12][c:13]1[Cl:14].OB(O)[c:7]1[cH:6][cH:5][c:4]([C:2](=[O:1])[OH:3])[cH:16][cH:15]1>>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][c:13]2[Cl:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_8fcaaedf6691744c8eb7e664",
"reactionHash": "cff3f0abba08693fa206bb0cadee2f23631d9713f47d72f77f0f07c775017b6f"
},
"children": [
{
"id": "3377",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_b41d1f27a4b930591b415f33",
"parentId": "3376",
"isLeaf": true,
"molecule": {
"id": "sa_b41d1f27a4b930591b415f33",
"inchikey": "MAKFMOSBBNKPMS-UHFFFAOYSA-N",
"smiles": "Clc1cccnc1Cl"
},
"smiles": "Clc1cccnc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3378",
"routeId": "sa_1a8102931cb343bd8497c480",
"moleculeId": "sa_d6716429591cd0db024de0c3",
"parentId": "3376",
"isLeaf": true,
"molecule": {
"id": "sa_d6716429591cd0db024de0c3",
"inchikey": "SIAVMDKGVRXFAX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(B(O)O)cc1"
},
"smiles": "O=C(O)c1ccc(B(O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}