Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(Nc2ccccc2)ncc(Br)c1=O
InChiKey
OPRNXNMGBRMFNS-UHFFFAOYSA-N
Route Signature
ca560fb125e5866ace72ecf721350542e8afac2d1764cc82cf93c705b98d2358
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_586731b8d49b5a3bd9843c0f",
"signature": "ca560fb125e5866ace72ecf721350542e8afac2d1764cc82cf93c705b98d2358",
"contentHash": "108842bb410aaf3322b268756adfb8bf238de99020c948c3238eedc66f901267",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_6936222afa5f3e216a945eb7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02947",
"moleculeId": "sa_febccafd7b7996b03073f81e",
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_febccafd7b7996b03073f81e",
"inchikey": "OPRNXNMGBRMFNS-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6581",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_febccafd7b7996b03073f81e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_febccafd7b7996b03073f81e",
"inchikey": "OPRNXNMGBRMFNS-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O"
},
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O",
"reactionStepId": "sa_3e53704906bf03acb76a4c02",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053931A1;0454;1022457\",\"rsmi\":\"Br[Br:6].[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CO.ClC(Cl)Cl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([Br:6])[cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Br[Br:6].[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CO.ClC(Cl)Cl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([Br:6])[cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_3e53704906bf03acb76a4c02",
"reactionHash": "5640de51f81bdbf70175d3f7e0975228645986149ecfd18d3a9aba1329b22afe"
},
"children": [
{
"id": "6582",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "6581",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6583",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_0d2d043ae2da6f5a7ee6e8be",
"parentId": "6581",
"isLeaf": false,
"molecule": {
"id": "sa_0d2d043ae2da6f5a7ee6e8be",
"inchikey": "GESUBCATNLANQK-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)nccc1=O"
},
"smiles": "Cn1c(Nc2ccccc2)nccc1=O",
"reactionStepId": "sa_5dd235de88ffb13e620860f4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053931A1;0453;1022456\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CN(C)C=O.[HH].[Li+]>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CN(C)C=O.[HH].[Li+]>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_5dd235de88ffb13e620860f4",
"reactionHash": "7cdd9f777b0753c5089b9fa353a4cf8c680c338b51ffa5fc104e3ca915317210"
},
"children": [
{
"id": "6584",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "6583",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6585",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_c692bf5a1c2097c0fefbf8e3",
"parentId": "6583",
"isLeaf": false,
"molecule": {
"id": "sa_c692bf5a1c2097c0fefbf8e3",
"inchikey": "LUXZSFUVMDGVNE-UHFFFAOYSA-N",
"smiles": "O=c1ccnc(Nc2ccccc2)[nH]1"
},
"smiles": "O=c1ccnc(Nc2ccccc2)[nH]1",
"reactionStepId": "sa_1dcdf7c01ac6404295075513",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053931A1;0452;1022455\",\"rsmi\":\"C[O:1][c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1>Br.CC(=O)O.O.[Na+].O>[O:1]=[c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[nH:14]1\"},\"mapped_reaction_smiles\":\"C[O:1][c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1>Br.CC(=O)O.O.[Na+].O>[O:1]=[c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[nH:14]1\"}",
"reactionStep": {
"id": "sa_1dcdf7c01ac6404295075513",
"reactionHash": "267e048806b12332668096bfd113bd11d97e1a795dbfdca447aa830834b6d53e"
},
"children": [
{
"id": "6586",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_dcd50727c79bee15dc9ae6af",
"parentId": "6585",
"isLeaf": false,
"molecule": {
"id": "sa_dcd50727c79bee15dc9ae6af",
"inchikey": "KLILZWRTRDCKGT-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Nc2ccccc2)n1"
},
"smiles": "COc1ccnc(Nc2ccccc2)n1",
"reactionStepId": "sa_b8245e4e0ac278de33caff5d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110053931A1;0451;1022454\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([O:2][CH3:1])[cH:15][cH:14][n:13]1.[NH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:5]1[n:4][c:3]([O:2][CH3:1])[cH:15][cH:14][n:13]1.[NH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_b8245e4e0ac278de33caff5d",
"reactionHash": "5af443648aa58634f3f9874c37e689cf5eb2a7f82bea5add66d0f5843c06928c"
},
"children": [
{
"id": "6587",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_4119c27c31791f67ffc85250",
"parentId": "6586",
"isLeaf": true,
"molecule": {
"id": "sa_4119c27c31791f67ffc85250",
"inchikey": "BDXYNMVQMBCTDB-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Cl)n1"
},
"smiles": "COc1ccnc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6588",
"routeId": "sa_586731b8d49b5a3bd9843c0f",
"moleculeId": "sa_257ba819b453f9a0e7fa3c07",
"parentId": "6586",
"isLeaf": true,
"molecule": {
"id": "sa_257ba819b453f9a0e7fa3c07",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"smiles": "Nc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}