Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChiKey
ZPEUYIHKDWHPKN-UHFFFAOYSA-N
Route Content Hash
fd852bb070310035da58b58f18f1b501ccbe1ca46c44d49c1316e56302d91136
Route Signature
3ee691d9a831e0a1d267ecaa6a38a18b9ac06f44203387c08ff23e86a1f7251d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9g01cx7qddn30tcl37",
"signature": "3ee691d9a831e0a1d267ecaa6a38a18b9ac06f44203387c08ff23e86a1f7251d",
"contentHash": "fd852bb070310035da58b58f18f1b501ccbe1ca46c44d49c1316e56302d91136",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9g01cw7qddokz36q2w",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04182",
"moleculeId": "swlrm7k950s95lxwf6jl3fnf",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "swlrm7k950s95lxwf6jl3fnf",
"inchikey": "ZPEUYIHKDWHPKN-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Nc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9h01cy7qdd8679q386",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "swlrm7k950s95lxwf6jl3fnf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05286728;;289220\",\"rsmi\":\"Cl[CH2:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]2[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28]1>CCN(CC)CC.ClCCl>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]2[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "swlrm7k950s95lxwf6jl3fnf",
"inchikey": "ZPEUYIHKDWHPKN-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Nc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1"
},
"children": [
{
"id": "cmisc0a9h01cz7qdde9oh3mcx",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "gi4yeu9vjy63muv004epwsh4",
"parentId": "cmisc0a9h01cy7qdd8679q386",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05286728;;289219\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][Cl:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[N:13]2[CH2:14][CH2:15][N:16]([CH2:17][CH2:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29]1>C1CCOC1.CCN(C(C)C)C(C)C>[O:1]=[C:2]([CH2:3][CH2:4][Cl:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([C:11](=[O:12])[N:13]2[CH2:14][CH2:15][N:16]([CH2:17][CH2:18][c:19]3[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "gi4yeu9vjy63muv004epwsh4",
"inchikey": "KHEVFECVHPTBKY-UHFFFAOYSA-N",
"smiles": "O=C(CCCl)Nc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1"
},
"children": [
{
"id": "cmisc0a9h01d07qddtceaty8h",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "b0ebt1xm3n4ufqvfnelr74hk",
"parentId": "cmisc0a9h01cz7qdde9oh3mcx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05286728;;289206\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[CH2:21][CH2:22]2)[cH:23][cH:24]1>C1CCOC1.[Ni]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[CH2:21][CH2:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "b0ebt1xm3n4ufqvfnelr74hk",
"inchikey": "WOEMJSZPFKHRGQ-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1"
},
"children": [
{
"id": "cmisc0a9i01d27qddj935jkw6",
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"moleculeId": "gyioon1hiekgd3wzg9sda57o",
"parentId": "cmisc0a9h01d07qddtceaty8h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05286728;;289207\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11]1.[NH:12]1[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>CN(C)C=O>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][N:15]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "gyioon1hiekgd3wzg9sda57o",
"inchikey": "WQRZDXHWFBJAFT-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc(Cl)cc2)CC1"
},
"children": [
{
"id": "cmisc0a9i01d37qdd3ok3v89j",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "pee7u6nvrajvvesqu88a6ep0",
"parentId": "cmisc0a9i01d27qddj935jkw6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pee7u6nvrajvvesqu88a6ep0",
"inchikey": "GMIRFHIMHXOTKR-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CCN2CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisc0a9i01d47qddq4rzsso7",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "xly977flafh2lba7k8zp36h0",
"parentId": "cmisc0a9i01d27qddj935jkw6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xly977flafh2lba7k8zp36h0",
"inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a9h01d17qddpqscz4ez",
"routeId": "cmisc0a9g01cx7qddn30tcl37",
"moleculeId": "zyo0vfsuwsyskh6fsgioc2cw",
"parentId": "cmisc0a9h01cz7qdde9oh3mcx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zyo0vfsuwsyskh6fsgioc2cw",
"inchikey": "INUNLMUAPJVRME-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCCl"
},
"children": []
}
]
}
]
}
}