Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1
InChiKey
FJOFAQDCTPDUPT-UHFFFAOYSA-N
Route Signature
c8df3bbd4193ea8df32711ec9f4cf01dfd2ed9b73ff423cc58137ebf17d82c58
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_5dee452291fede9ef555ab8e",
"signature": "c8df3bbd4193ea8df32711ec9f4cf01dfd2ed9b73ff423cc58137ebf17d82c58",
"contentHash": "9867be9a60f2f6521ded6892438f82d52f87e6bcb07dc08f711821b927544f14",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_27f035d86798f25ca47feb6a",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-03670",
"moleculeId": "sa_f107d55f2a0b5c1a2b608022",
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_f107d55f2a0b5c1a2b608022",
"inchikey": "FJOFAQDCTPDUPT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2280",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_f107d55f2a0b5c1a2b608022",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f107d55f2a0b5c1a2b608022",
"inchikey": "FJOFAQDCTPDUPT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1",
"reactionStepId": "sa_0042bc0136a70c2ce90953b2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190322A1;0743;1398908\",\"rsmi\":\"O[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:23][cH:22]1)[CH2:7][n:8]1[c:9]2[c:10]([cH:11][cH:12][cH:13][cH:14]2)[c:15]2[c:16]1[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]2>O=S(=O)(O)O.[K+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[CH:7][n:8]2[c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[c:15]3[c:16]2[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]3)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"O[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:23][cH:22]1)[CH2:7][n:8]1[c:9]2[c:10]([cH:11][cH:12][cH:13][cH:14]2)[c:15]2[c:16]1[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]2>O=S(=O)(O)O.[K+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[CH:7][n:8]2[c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[c:15]3[c:16]2[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]3)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_0042bc0136a70c2ce90953b2",
"reactionHash": "7496d010832eff71fc89727eaad415460677d2b163c80449087960e54061f28e"
},
"children": [
{
"id": "2281",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_66894ccbbff8412548cd143a",
"parentId": "2280",
"isLeaf": false,
"molecule": {
"id": "sa_66894ccbbff8412548cd143a",
"inchikey": "BDEKWZBPPXYGHT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(O)Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"smiles": "Cc1ccc(C(O)Cn2c3c(c4ccccc42)CN(C)CC3)cc1",
"reactionStepId": "sa_5d438ac4da1a86dd8fa3447f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190322A1;0668;1398894\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[O:7][CH2:8]2)[cH:23][cH:24]1.[nH:9]1[c:10]2[c:11]([cH:12][cH:13][cH:14][cH:15]2)[c:16]2[c:17]1[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]2>CN(C)C=O.O=C(O)C(F)(F)F.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([OH:7])[CH2:8][n:9]2[c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]3)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[O:7][CH2:8]2)[cH:23][cH:24]1.[nH:9]1[c:10]2[c:11]([cH:12][cH:13][cH:14][cH:15]2)[c:16]2[c:17]1[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]2>CN(C)C=O.O=C(O)C(F)(F)F.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([OH:7])[CH2:8][n:9]2[c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]3)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_5d438ac4da1a86dd8fa3447f",
"reactionHash": "7bfbac5120de43cb71264550f4208684a5087e03353f1109bee3a4b2dc6c7101"
},
"children": [
{
"id": "2282",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_5d8525320f0d727785df7c55",
"parentId": "2281",
"isLeaf": false,
"molecule": {
"id": "sa_5d8525320f0d727785df7c55",
"inchikey": "FYHWPFXPFFPQRT-UHFFFAOYSA-N",
"smiles": "CN1CCc2[nH]c3ccccc3c2C1"
},
"smiles": "CN1CCc2[nH]c3ccccc3c2C1",
"reactionStepId": "sa_70b4353dde3140858bf3ecf2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190322A1;0582;1398846\",\"rsmi\":\"N[NH:14][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:7][CH2:6]1>CCO.Cl.Cl>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[nH:14]2)[CH2:7]1\"},\"mapped_reaction_smiles\":\"N[NH:14][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:7][CH2:6]1>CCO.Cl.Cl>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[nH:14]2)[CH2:7]1\"}",
"reactionStep": {
"id": "sa_70b4353dde3140858bf3ecf2",
"reactionHash": "314b81735056a48fcccb5ccec1353a09db53231fa789ecbba67e2c43584fdace"
},
"children": [
{
"id": "2283",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_1286fcc557ac1bc5fe410432",
"parentId": "2282",
"isLeaf": true,
"molecule": {
"id": "sa_1286fcc557ac1bc5fe410432",
"inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N",
"smiles": "NNc1ccccc1"
},
"smiles": "NNc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2284",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_f316277a8273c4006b3c9e82",
"parentId": "2282",
"isLeaf": true,
"molecule": {
"id": "sa_f316277a8273c4006b3c9e82",
"inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N",
"smiles": "CN1CCC(=O)CC1"
},
"smiles": "CN1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2285",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_b5ec22bcf43b294185bf3916",
"parentId": "2281",
"isLeaf": false,
"molecule": {
"id": "sa_b5ec22bcf43b294185bf3916",
"inchikey": "QAWJAMQTRGCJMH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2CO2)cc1"
},
"smiles": "Cc1ccc(C2CO2)cc1",
"reactionStepId": "sa_e3eae61c51edbd014d287c8b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190322A1;0619;1398871\",\"rsmi\":\"C[S+](C)[CH3:7].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[O:8])[cH:9][cH:10]1>CS(C)=O.O.[HH].I.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[CH2:7][O:8]2)[cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"C[S+](C)[CH3:7].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[O:8])[cH:9][cH:10]1>CS(C)=O.O.[HH].I.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[CH2:7][O:8]2)[cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_e3eae61c51edbd014d287c8b",
"reactionHash": "037078389c7ecb7ae17b908c826d9d9b15d82603d7cdbff70a28110dc82ad6f1"
},
"children": [
{
"id": "2286",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_b39644e1ab881c101c6f00a9",
"parentId": "2285",
"isLeaf": true,
"molecule": {
"id": "sa_b39644e1ab881c101c6f00a9",
"inchikey": "FXLOVSHXALFLKQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=O)cc1"
},
"smiles": "Cc1ccc(C=O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2287",
"routeId": "sa_5dee452291fede9ef555ab8e",
"moleculeId": "sa_d9647d037d694432a2e0ef31",
"parentId": "2285",
"isLeaf": true,
"molecule": {
"id": "sa_d9647d037d694432a2e0ef31",
"inchikey": "NRZWQKGABZFFKE-UHFFFAOYSA-N",
"smiles": "C[S+](C)C"
},
"smiles": "C[S+](C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}