Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N
InChiKey
WWZPFSKUDCVXJR-UHFFFAOYSA-N
Route Signature
285b993367392d2b4288230aa4e72571ec6e534b992ffbf2235670e7672788b9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0142e088acab6a2feba9e72d",
"signature": "285b993367392d2b4288230aa4e72571ec6e534b992ffbf2235670e7672788b9",
"contentHash": "d08f5b7fad90a776d933cd3a7c78fab9879a2623803f40002df5aeb81b0c52c4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_0ba19d3b3dfba55dfcbe892b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02343",
"moleculeId": "sa_8ada96dad7a3c1809e497fd4",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8ada96dad7a3c1809e497fd4",
"inchikey": "WWZPFSKUDCVXJR-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6313",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_8ada96dad7a3c1809e497fd4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8ada96dad7a3c1809e497fd4",
"inchikey": "WWZPFSKUDCVXJR-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N"
},
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N",
"reactionStepId": "sa_a1395222e2b2a292dcb6bfc3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070078150A1;0560;447095\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:2]([CH3:1])[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1>C1CCOC1.Cl.N.[Zn]>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[NH2:19]\"},\"mapped_reaction_smiles\":\"O=[N+:19]([O-])[c:18]1[c:2]([CH3:1])[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1>C1CCOC1.Cl.N.[Zn]>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[NH2:19]\"}",
"reactionStep": {
"id": "sa_a1395222e2b2a292dcb6bfc3",
"reactionHash": "3a23000e661618ac972139b7d12c8c89cd37c67b9c43658d100608098d93815a"
},
"children": [
{
"id": "6314",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_5029d285f9f342c3da9e8d81",
"parentId": "6313",
"isLeaf": false,
"molecule": {
"id": "sa_5029d285f9f342c3da9e8d81",
"inchikey": "QLAGGSISYQIPRW-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]"
},
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_29f9afb1a56009c6047a74c6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070078150A1;0558;447094\",\"rsmi\":\"Cl[Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][OH:8])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]>CN(C)C=O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]\"},\"mapped_reaction_smiles\":\"Cl[Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][OH:8])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]>CN(C)C=O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]\"}",
"reactionStep": {
"id": "sa_29f9afb1a56009c6047a74c6",
"reactionHash": "95473f346d87df2683e9cc2992da92edb267fd026d88fc62c225c66bd31df89b"
},
"children": [
{
"id": "6315",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "6314",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6316",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_5c516c56c2a520a5aaa34bfc",
"parentId": "6314",
"isLeaf": false,
"molecule": {
"id": "sa_5c516c56c2a520a5aaa34bfc",
"inchikey": "CIIMDJCZOSHNGB-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO)ccc1[N+](=O)[O-]"
},
"smiles": "Cc1nc(SCCO)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_080b07a9f89054849e217d24",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070078150A1;0496;447080\",\"rsmi\":\"F[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[n:14]1.[SH:10][CH2:11][CH2:12][OH:13]>[K+].O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9]([S:10][CH2:11][CH2:12][OH:13])[n:14]1\"},\"mapped_reaction_smiles\":\"F[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[n:14]1.[SH:10][CH2:11][CH2:12][OH:13]>[K+].O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9]([S:10][CH2:11][CH2:12][OH:13])[n:14]1\"}",
"reactionStep": {
"id": "sa_080b07a9f89054849e217d24",
"reactionHash": "7c336ea9439f8b1492de232796219e4c6f42b573c7ed80ac01e9268a484e6d94"
},
"children": [
{
"id": "6317",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_3694f7c7c4529b136a9163e8",
"parentId": "6316",
"isLeaf": true,
"molecule": {
"id": "sa_3694f7c7c4529b136a9163e8",
"inchikey": "DGVVWUTYPXICAM-UHFFFAOYSA-N",
"smiles": "OCCS"
},
"smiles": "OCCS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6318",
"routeId": "sa_0142e088acab6a2feba9e72d",
"moleculeId": "sa_3a8f71589100bbc1e631220c",
"parentId": "6316",
"isLeaf": true,
"molecule": {
"id": "sa_3a8f71589100bbc1e631220c",
"inchikey": "JVLRFRZVCOWBDY-UHFFFAOYSA-N",
"smiles": "Cc1nc(F)ccc1[N+](=O)[O-]"
},
"smiles": "Cc1nc(F)ccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}