Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]
InChiKey
CETKRQJYVULQNO-UHFFFAOYSA-N
Route Signature
ccdd3957e5641d90fe408c6366e1555b62b195079b203673042669aade079af6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a964abe47bffded82c76d8c4",
"signature": "ccdd3957e5641d90fe408c6366e1555b62b195079b203673042669aade079af6",
"contentHash": "8c584cbb86e1148e11080c4338f0ff5d7c9ebe2f3e6bf6d40f0c860ca5568b1a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d8f405b836e880a6b57dd191",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06588",
"moleculeId": "sa_ca65a7023422523b8879477e",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ca65a7023422523b8879477e",
"inchikey": "CETKRQJYVULQNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8044",
"routeId": "sa_a964abe47bffded82c76d8c4",
"moleculeId": "sa_ca65a7023422523b8879477e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ca65a7023422523b8879477e",
"inchikey": "CETKRQJYVULQNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)cc(N)c1[N+](=O)[O-]",
"reactionStepId": "sa_99dcab5f354406ef0c894796",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09023846B2;0416;1612637\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]>ClCCl.Cl.N.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]>ClCCl.Cl.N.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][O:11][c:12]1[n:13][c:14]([Cl:15])[cH:16][c:17]([NH2:18])[c:19]1[N+:20](=[O:21])[O-:22]\"}",
"reactionStep": {
"id": "sa_99dcab5f354406ef0c894796",
"reactionHash": "47fcda00fb04e55bb83d95375f390fc8792f4e42c6b978116a7c3debee816d39"
},
"children": [
{
"id": "8045",
"routeId": "sa_a964abe47bffded82c76d8c4",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "8044",
"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": "8046",
"routeId": "sa_a964abe47bffded82c76d8c4",
"moleculeId": "sa_576b2cbc046e1633d395b80c",
"parentId": "8044",
"isLeaf": false,
"molecule": {
"id": "sa_576b2cbc046e1633d395b80c",
"inchikey": "DCYKNPZGDHAYHW-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)nc(OCCO)c1[N+](=O)[O-]"
},
"smiles": "Nc1cc(Cl)nc(OCCO)c1[N+](=O)[O-]",
"reactionStepId": "sa_d0b2195f63236af28019d140",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09023846B2;0415;1612636\",\"rsmi\":\"Cl[c:7]1[c:3]([N+:4](=[O:5])[O-:6])[c:2]([NH2:1])[cH:15][c:13]([Cl:14])[n:12]1.[OH:8][CH2:9][CH2:10][OH:11]>Cl.[HH].N.[Na+]>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:12][c:13]([Cl:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[c:3]([N+:4](=[O:5])[O-:6])[c:2]([NH2:1])[cH:15][c:13]([Cl:14])[n:12]1.[OH:8][CH2:9][CH2:10][OH:11]>Cl.[HH].N.[Na+]>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:12][c:13]([Cl:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_d0b2195f63236af28019d140",
"reactionHash": "e097f479b1406518188d6bfebb42ac3b3f3cd41e012406110f9a30b6898268df"
},
"children": [
{
"id": "8047",
"routeId": "sa_a964abe47bffded82c76d8c4",
"moleculeId": "sa_55ca98d0bef016bf504fa3f5",
"parentId": "8046",
"isLeaf": true,
"molecule": {
"id": "sa_55ca98d0bef016bf504fa3f5",
"inchikey": "KJVKGYRFRFXCQQ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-]"
},
"smiles": "Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8048",
"routeId": "sa_a964abe47bffded82c76d8c4",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "8046",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}