Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1
InChiKey
DTCPPZDEDPLHNA-UHFFFAOYSA-N
Route Signature
261e633b8fc4594e58e2cd5e09bd871418aa28c7e13133699fe161999a3d63c3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_153d262d701bd7097fc66fc7",
"signature": "261e633b8fc4594e58e2cd5e09bd871418aa28c7e13133699fe161999a3d63c3",
"contentHash": "26ff7bb09aff0ef7f2d3d5bc25a4ef84042224d414324786ba6c61f15736100f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_5243e71b2b9cea8920e15c23",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08281",
"moleculeId": "sa_2e427547d19574ef15f5a487",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2e427547d19574ef15f5a487",
"inchikey": "DTCPPZDEDPLHNA-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16395",
"routeId": "sa_153d262d701bd7097fc66fc7",
"moleculeId": "sa_2e427547d19574ef15f5a487",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2e427547d19574ef15f5a487",
"inchikey": "DTCPPZDEDPLHNA-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1"
},
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1",
"reactionStepId": "sa_fcd9da08e26e9eed41f532f9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08987248B2;1038;1593910\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:19]([N:18]2[CH2:17][CH:6]([c:7]3[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]3)[CH2:5][CH:4]([NH:3][C:2](=[O:1])[c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:28]2)=[O:20])cc1.[NH:21]1[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[N:21]2[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]2)[CH2:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])c1ccc(O[C:19]([N:18]2[CH2:17][CH:6]([c:7]3[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]3)[CH2:5][CH:4]([NH:3][C:2](=[O:1])[c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:28]2)=[O:20])cc1.[NH:21]1[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[N:21]2[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]2)[CH2:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"reactionStep": {
"id": "sa_fcd9da08e26e9eed41f532f9",
"reactionHash": "3b2443ec602a6f385e0a86e4af0936cdea0874fa51780737214fddcb42897451"
},
"children": [
{
"id": "16396",
"routeId": "sa_153d262d701bd7097fc66fc7",
"moleculeId": "sa_49013ccb2f74ad800601ccf1",
"parentId": "16395",
"isLeaf": true,
"molecule": {
"id": "sa_49013ccb2f74ad800601ccf1",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"smiles": "OC1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16397",
"routeId": "sa_153d262d701bd7097fc66fc7",
"moleculeId": "sa_d3d87c5a953d30beef04dd02",
"parentId": "16395",
"isLeaf": false,
"molecule": {
"id": "sa_d3d87c5a953d30beef04dd02",
"inchikey": "QVMIMRLENJYJOC-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1"
},
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1",
"reactionStepId": "sa_89b997ee80a273ba1cd54a45",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08987248B2;0654;1593833\",\"rsmi\":\"Cl[C:19](=[O:20])[O:21][c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][NH:18][CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1>CCN(CC)CC.ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[O:21][c:22]2[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]2)[CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"},\"mapped_reaction_smiles\":\"Cl[C:19](=[O:20])[O:21][c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][NH:18][CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1>CCN(CC)CC.ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[O:21][c:22]2[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]2)[CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"}",
"reactionStep": {
"id": "sa_89b997ee80a273ba1cd54a45",
"reactionHash": "4447a8d1fa70464a13360d9188d8379773e49a45c7dabe34d1f09a7232b0a6f1"
},
"children": [
{
"id": "16398",
"routeId": "sa_153d262d701bd7097fc66fc7",
"moleculeId": "sa_3863ce290d49123db29a5643",
"parentId": "16397",
"isLeaf": true,
"molecule": {
"id": "sa_3863ce290d49123db29a5643",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16399",
"routeId": "sa_153d262d701bd7097fc66fc7",
"moleculeId": "sa_9f8bfcbee19d3d1a1ca9fdac",
"parentId": "16397",
"isLeaf": true,
"molecule": {
"id": "sa_9f8bfcbee19d3d1a1ca9fdac",
"inchikey": "YBLFDDGQMYEHKD-UHFFFAOYSA-N",
"smiles": "O=C(NC1CNCC(c2ccc(C(F)(F)F)cc2)C1)c1ccccc1"
},
"smiles": "O=C(NC1CNCC(c2ccc(C(F)(F)F)cc2)C1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}