Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1
InChiKey
FKDWIFDBEKDYPT-UHFFFAOYSA-N
Route Signature
b0ea7cfbbd2ffcbfad971cf3cbe7338e55c62f01a8cf98ea7bde53f552555aa4
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bc8de690f627e03458f8d2d5",
"signature": "b0ea7cfbbd2ffcbfad971cf3cbe7338e55c62f01a8cf98ea7bde53f552555aa4",
"contentHash": "1797739508e1dc6fc1254cad10da0d2b11e89e0de542e19fbd5168f1df0f7f52",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_99655b36ee82a9e45a12c741",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06867",
"moleculeId": "sa_e9645c5ede3a209d2917d4b5",
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e9645c5ede3a209d2917d4b5",
"inchikey": "FKDWIFDBEKDYPT-UHFFFAOYSA-N",
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8155",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_e9645c5ede3a209d2917d4b5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e9645c5ede3a209d2917d4b5",
"inchikey": "FKDWIFDBEKDYPT-UHFFFAOYSA-N",
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1",
"reactionStepId": "sa_95ed0dcc8d81cf03e3876fc7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060194871A1;0127;383802\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1>C1CCOC1.CCO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1>C1CCOC1.CCO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1\"}",
"reactionStep": {
"id": "sa_95ed0dcc8d81cf03e3876fc7",
"reactionHash": "5d30b89d02d9bac0daf67c2b7df222a37256db99de1498b61ac63472a172de22"
},
"children": [
{
"id": "8156",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_64e0ec2c5f41bd884891be6b",
"parentId": "8155",
"isLeaf": false,
"molecule": {
"id": "sa_64e0ec2c5f41bd884891be6b",
"inchikey": "ACDCXROWTQJSBF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"smiles": "O=[N+]([O-])c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1",
"reactionStepId": "sa_317e6ffc3b0dd5ff6af1b243",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060194871A1;0126;383801\",\"rsmi\":\"Br[CH2:10][c:9]1[n:8][c:7]2[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:26][c:25]2[cH:24][cH:23]1.[NH:11]1[CH2:12][CH2:13][CH:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.CCN(C(C)C)C(C)C>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][N:11]3[CH2:12][CH2:13][CH:14]([c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[CH2:21][CH2:22]3)[cH:23][cH:24][c:25]2[cH:26]1\"},\"mapped_reaction_smiles\":\"Br[CH2:10][c:9]1[n:8][c:7]2[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:26][c:25]2[cH:24][cH:23]1.[NH:11]1[CH2:12][CH2:13][CH:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.CCN(C(C)C)C(C)C>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][N:11]3[CH2:12][CH2:13][CH:14]([c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[CH2:21][CH2:22]3)[cH:23][cH:24][c:25]2[cH:26]1\"}",
"reactionStep": {
"id": "sa_317e6ffc3b0dd5ff6af1b243",
"reactionHash": "fb089ef75320e7bb14b3ba37fd5114d62314f1068f0f824dcd46d13784db4bf8"
},
"children": [
{
"id": "8157",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_9f768bd91bdfe717d0ee206a",
"parentId": "8156",
"isLeaf": false,
"molecule": {
"id": "sa_9f768bd91bdfe717d0ee206a",
"inchikey": "FXVPQFWEVKYLME-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2nc(CBr)ccc2c1"
},
"smiles": "O=[N+]([O-])c1ccc2nc(CBr)ccc2c1",
"reactionStepId": "sa_af84a9380af466cfbd69a7cd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060194871A1;0125;383800\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH3:10])[cH:12][cH:13][c:14]2[cH:15]1>ClC(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][Br:11])[cH:12][cH:13][c:14]2[cH:15]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:11].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH3:10])[cH:12][cH:13][c:14]2[cH:15]1>ClC(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][Br:11])[cH:12][cH:13][c:14]2[cH:15]1\"}",
"reactionStep": {
"id": "sa_af84a9380af466cfbd69a7cd",
"reactionHash": "7638746d9ec93975d13c70e166992482b8dc56ea0501606e739bccf6fdc1ae8e"
},
"children": [
{
"id": "8158",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_50743ee102aae1ded656d6fa",
"parentId": "8157",
"isLeaf": true,
"molecule": {
"id": "sa_50743ee102aae1ded656d6fa",
"inchikey": "DXDPHHQJZWWAEH-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc([N+](=O)[O-])ccc2n1"
},
"smiles": "Cc1ccc2cc([N+](=O)[O-])ccc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8159",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8157",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8160",
"routeId": "sa_bc8de690f627e03458f8d2d5",
"moleculeId": "sa_512c9b10852f764410b62696",
"parentId": "8156",
"isLeaf": true,
"molecule": {
"id": "sa_512c9b10852f764410b62696",
"inchikey": "UTBULQCHEUWJNV-UHFFFAOYSA-N",
"smiles": "c1ccc(C2CCNCC2)cc1"
},
"smiles": "c1ccc(C2CCNCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}