Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1
InChiKey
QKFRMHNJVGDMNA-UHFFFAOYSA-N
Route Signature
f2a159618255710b96a713a67c960fe852e130b5237789154461376d1ae20b3e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f0e9a8900fcc00c125c7963b",
"signature": "f2a159618255710b96a713a67c960fe852e130b5237789154461376d1ae20b3e",
"contentHash": "7763eb04749357be27bd0ca5a06f975903302bddb0a76350bddc33eb1343adfc",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_70baa4dfa57951920d60efb6",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07954",
"moleculeId": "sa_8d9e2151502811fcd3b9ecae",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8d9e2151502811fcd3b9ecae",
"inchikey": "QKFRMHNJVGDMNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8483",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_8d9e2151502811fcd3b9ecae",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8d9e2151502811fcd3b9ecae",
"inchikey": "QKFRMHNJVGDMNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1",
"reactionStepId": "sa_b0f73553bdf407bc6cbb837b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070213361A1;0862;494851\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_b0f73553bdf407bc6cbb837b",
"reactionHash": "0237a901c69d6f3f3fe99732063885719afc62e57c996a508777be0d23132d9e"
},
"children": [
{
"id": "8484",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "8483",
"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": "8485",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_3bd7bb02a0099c84c7ea9e43",
"parentId": "8483",
"isLeaf": false,
"molecule": {
"id": "sa_3bd7bb02a0099c84c7ea9e43",
"inchikey": "IQMKUEYDTWZFSH-UHFFFAOYSA-N",
"smiles": "OCc1cnc(Nc2ccccc2)nc1"
},
"smiles": "OCc1cnc(Nc2ccccc2)nc1",
"reactionStepId": "sa_5049e0d9fceb3898064a36b8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070213361A1;0859;494850\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1>CC(C)C[Al+]CC(C)C.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.[HH]>[OH:1][CH2:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1>CC(C)C[Al+]CC(C)C.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.[HH]>[OH:1][CH2:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_5049e0d9fceb3898064a36b8",
"reactionHash": "0330a6ce1fdae4ef9493a0fdb52b2bb5f2f7f882d0c2167fb9d5413169b9756a"
},
"children": [
{
"id": "8486",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_1898a8ba65dbaf124095ffaa",
"parentId": "8485",
"isLeaf": false,
"molecule": {
"id": "sa_1898a8ba65dbaf124095ffaa",
"inchikey": "VDFXHOLXBPOFSI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Nc2ccccc2)nc1"
},
"smiles": "CCOC(=O)c1cnc(Nc2ccccc2)nc1",
"reactionStepId": "sa_9144bbb276b847efdbefcf31",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070213361A1;0856;494849\",\"rsmi\":\"CS[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:18][n:17]1.[NH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CCOC(C)=O.ClCCl.O=C(OO)c1cccc(Cl)c1.O=C(O)C(O)C(O)C(=O)O.[K+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][cH:18]1\"},\"mapped_reaction_smiles\":\"CS[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:18][n:17]1.[NH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CCOC(C)=O.ClCCl.O=C(OO)c1cccc(Cl)c1.O=C(O)C(O)C(O)C(=O)O.[K+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_9144bbb276b847efdbefcf31",
"reactionHash": "659941e497ba2083eda3d778b96577aff31c773c9a3880f18ae88662c057d38d"
},
"children": [
{
"id": "8487",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_bc867bfc9725838af14b2218",
"parentId": "8486",
"isLeaf": true,
"molecule": {
"id": "sa_bc867bfc9725838af14b2218",
"inchikey": "LVNRRUKCFUSBDL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(SC)nc1"
},
"smiles": "CCOC(=O)c1cnc(SC)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8488",
"routeId": "sa_f0e9a8900fcc00c125c7963b",
"moleculeId": "sa_257ba819b453f9a0e7fa3c07",
"parentId": "8486",
"isLeaf": true,
"molecule": {
"id": "sa_257ba819b453f9a0e7fa3c07",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"smiles": "Nc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}