Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1
InChiKey
GBCHJKIHHZZHFZ-UHFFFAOYSA-N
Route Signature
ef11ebb43ba6ba57767e1a835bdf8924b6838f2b144d8225be95cb6fc54e2698
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9fdfeb9c65b3b79b193c118d",
"signature": "ef11ebb43ba6ba57767e1a835bdf8924b6838f2b144d8225be95cb6fc54e2698",
"contentHash": "5b52c5b848a5532caa8870ab752a82212826c42779c70955057c3b706cbf912a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_d8a7691623c7c4e58a281d9b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03059",
"moleculeId": "sa_31f21e44b1929084e2b20e1c",
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_31f21e44b1929084e2b20e1c",
"inchikey": "GBCHJKIHHZZHFZ-UHFFFAOYSA-N",
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14962",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_31f21e44b1929084e2b20e1c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_31f21e44b1929084e2b20e1c",
"inchikey": "GBCHJKIHHZZHFZ-UHFFFAOYSA-N",
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"smiles": "Nc1nccc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1",
"reactionStepId": "sa_20d8658fa376abe8df8d0227",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060241127A1;0916;400423\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([NH2:1])[n:25][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[cH:5]1>CCO.[Pd]>[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[n:25]1\"},\"mapped_reaction_smiles\":\"Cl[c:4]1[n:3][c:2]([NH2:1])[n:25][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[cH:5]1>CCO.[Pd]>[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][cH:16][c:17]4[nH:18][n:19][cH:20][c:21]4[cH:22]3)[cH:23][cH:24]2)[n:25]1\"}",
"reactionStep": {
"id": "sa_20d8658fa376abe8df8d0227",
"reactionHash": "cf8fbed65216901acbf15200cdf0292f5d2fa0acdd31cc5dd27e6a272a5e8491"
},
"children": [
{
"id": "14963",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_7ff05d8cd42a8b7d54ff4b9f",
"parentId": "14962",
"isLeaf": false,
"molecule": {
"id": "sa_7ff05d8cd42a8b7d54ff4b9f",
"inchikey": "SEYYWSHEFCNLSX-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)cc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1"
},
"smiles": "Nc1nc(Cl)cc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)n1",
"reactionStepId": "sa_7358dda8fc3e6fd3d8ec0788",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060241127A1;0690;400394\",\"rsmi\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:26]1.[NH2:8][c:9]1[cH:10][c:11]([F:12])[c:13]([O:14][c:15]2[cH:16][cH:17][c:18]3[nH:19][n:20][cH:21][c:22]3[cH:23]2)[cH:24][cH:25]1>Cl.O.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[c:13]([O:14][c:15]3[cH:16][cH:17][c:18]4[nH:19][n:20][cH:21][c:22]4[cH:23]3)[cH:24][cH:25]2)[n:26]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:26]1.[NH2:8][c:9]1[cH:10][c:11]([F:12])[c:13]([O:14][c:15]2[cH:16][cH:17][c:18]3[nH:19][n:20][cH:21][c:22]3[cH:23]2)[cH:24][cH:25]1>Cl.O.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[c:13]([O:14][c:15]3[cH:16][cH:17][c:18]4[nH:19][n:20][cH:21][c:22]4[cH:23]3)[cH:24][cH:25]2)[n:26]1\"}",
"reactionStep": {
"id": "sa_7358dda8fc3e6fd3d8ec0788",
"reactionHash": "b25f90bc1665030b67eb558b9d1705bc9a177ac1d4b4df26eaba627a8b117e42"
},
"children": [
{
"id": "14964",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_e561f5db9860f085bb6d8059",
"parentId": "14963",
"isLeaf": false,
"molecule": {
"id": "sa_e561f5db9860f085bb6d8059",
"inchikey": "CDUGQLCEQDXSGV-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"smiles": "Nc1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1",
"reactionStepId": "sa_a87c37a060bb64e55dc1d04f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060241127A1;0394;400355\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1>CCO.O=[Pt]=O>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1>CCO.O=[Pt]=O>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_a87c37a060bb64e55dc1d04f",
"reactionHash": "27d848070ffa11c467992b07ef13b3abad1454b382030156f173a2679534aeef"
},
"children": [
{
"id": "14965",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_fd922217d65edbc8b729b785",
"parentId": "14964",
"isLeaf": false,
"molecule": {
"id": "sa_fd922217d65edbc8b729b785",
"inchikey": "ZJYSHYYCPJXRHH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1",
"reactionStepId": "sa_f99a13eded9814710b2cb202",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060241127A1;0388;400354\",\"rsmi\":\"F[c:8]1[c:6]([F:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:20][cH:19]1.[OH:9][c:10]1[cH:11][cH:12][c:13]2[nH:14][n:15][cH:16][c:17]2[cH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[cH:11][cH:12][c:13]3[nH:14][n:15][cH:16][c:17]3[cH:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"F[c:8]1[c:6]([F:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:20][cH:19]1.[OH:9][c:10]1[cH:11][cH:12][c:13]2[nH:14][n:15][cH:16][c:17]2[cH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[cH:11][cH:12][c:13]3[nH:14][n:15][cH:16][c:17]3[cH:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_f99a13eded9814710b2cb202",
"reactionHash": "10fa2773aefd85cdae9bf6fc470a2ec94d950f0afef832f3b0c293fce870729d"
},
"children": [
{
"id": "14966",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_bcbeca172c385f3f6f45ad6b",
"parentId": "14965",
"isLeaf": true,
"molecule": {
"id": "sa_bcbeca172c385f3f6f45ad6b",
"inchikey": "RUBQQRMAWLSCCJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)c(F)c1"
},
"smiles": "O=[N+]([O-])c1ccc(F)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14967",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_a76fd25cdf49971a066c221e",
"parentId": "14965",
"isLeaf": true,
"molecule": {
"id": "sa_a76fd25cdf49971a066c221e",
"inchikey": "ZHDXWEPRYNHNDC-UHFFFAOYSA-N",
"smiles": "Oc1ccc2n[nH]cc2c1"
},
"smiles": "Oc1ccc2[nH]ncc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14968",
"routeId": "sa_9fdfeb9c65b3b79b193c118d",
"moleculeId": "sa_3ebeefd8c796d6e044231fc1",
"parentId": "14963",
"isLeaf": true,
"molecule": {
"id": "sa_3ebeefd8c796d6e044231fc1",
"inchikey": "JPZOAVGMSDSWSW-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)cc(Cl)n1"
},
"smiles": "Nc1nc(Cl)cc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}