Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1
InChiKey
ZLMPWOPCHFTWMY-UHFFFAOYSA-N
Route Signature
b7d2303c483fd0fb3ecf29dba65849062d3ce69ad14011629c7b635f2c1ddb4c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3eb97ac101b443ded5379c21",
"signature": "b7d2303c483fd0fb3ecf29dba65849062d3ce69ad14011629c7b635f2c1ddb4c",
"contentHash": "68b65f02e1069b2896622c4c87b7be3e73c0c0ac6a9bf5239b389a93cfc40f1e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_34dc6efe1f4c79a6887cf55b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05255",
"moleculeId": "sa_332d8fcf888aa4f65395fcf5",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_332d8fcf888aa4f65395fcf5",
"inchikey": "ZLMPWOPCHFTWMY-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7614",
"routeId": "sa_3eb97ac101b443ded5379c21",
"moleculeId": "sa_332d8fcf888aa4f65395fcf5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_332d8fcf888aa4f65395fcf5",
"inchikey": "ZLMPWOPCHFTWMY-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1"
},
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO[Si](C)(C)C(C)(C)C)CC2)n1",
"reactionStepId": "sa_b12de91062d0f9adae0385f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09085578B2;1532;1643441\",\"rsmi\":\"Cl[Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21].[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:22][CH2:23]2)[n:24]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[n:24]1\"},\"mapped_reaction_smiles\":\"Cl[Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21].[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:22][CH2:23]2)[n:24]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][O:14][Si:15]([CH3:16])([CH3:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[n:24]1\"}",
"reactionStep": {
"id": "sa_b12de91062d0f9adae0385f2",
"reactionHash": "d1a1dd98c7ccb470caeefec5e176f5e641ad858055a646ede95f07025f8976c5"
},
"children": [
{
"id": "7615",
"routeId": "sa_3eb97ac101b443ded5379c21",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "7614",
"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": "7616",
"routeId": "sa_3eb97ac101b443ded5379c21",
"moleculeId": "sa_1e0eabb775ff7debe97cd1d6",
"parentId": "7614",
"isLeaf": false,
"molecule": {
"id": "sa_1e0eabb775ff7debe97cd1d6",
"inchikey": "NIIXBFHSTHMFFD-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO)CC2)n1"
},
"smiles": "Cc1nc(Cl)cc(N2CCN(CCO)CC2)n1",
"reactionStepId": "sa_aa204230429d8d23ae0eb2db",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09085578B2;1530;1643440\",\"rsmi\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([CH3:1])[n:17]1.[NH:8]1[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]2)[n:17]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[cH:6][c:4]([Cl:5])[n:3][c:2]([CH3:1])[n:17]1.[NH:8]1[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][OH:14])[CH2:15][CH2:16]2)[n:17]1\"}",
"reactionStep": {
"id": "sa_aa204230429d8d23ae0eb2db",
"reactionHash": "0c322f735644e663994e2987a7dbb0bff0a28a2f1d8290b637520120d551c401"
},
"children": [
{
"id": "7617",
"routeId": "sa_3eb97ac101b443ded5379c21",
"moleculeId": "sa_8a35d87d0d6bb8940806d523",
"parentId": "7616",
"isLeaf": true,
"molecule": {
"id": "sa_8a35d87d0d6bb8940806d523",
"inchikey": "FIMUTBLUWQGTIJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(Cl)cc(Cl)n1"
},
"smiles": "Cc1nc(Cl)cc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7618",
"routeId": "sa_3eb97ac101b443ded5379c21",
"moleculeId": "sa_4ef40a59f2f2a5426fb1546b",
"parentId": "7616",
"isLeaf": true,
"molecule": {
"id": "sa_4ef40a59f2f2a5426fb1546b",
"inchikey": "WFCSWCVEJLETKA-UHFFFAOYSA-N",
"smiles": "OCCN1CCNCC1"
},
"smiles": "OCCN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}