Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(C(=O)CN1CCCCC1)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1
InChiKey
BSONEUBTCWRFHN-UHFFFAOYSA-N
Route Content Hash
70de1930c2425817f7f7ff015f2a3b709377a140523baf6d9d22075b30883d85
Route Signature
13adcec82f98407e4b42ad2c43c22f8fc5de4481cee217b69597166ae12bf6f1
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a8z01bf7qdd7x3dekw5",
"signature": "13adcec82f98407e4b42ad2c43c22f8fc5de4481cee217b69597166ae12bf6f1",
"contentHash": "70de1930c2425817f7f7ff015f2a3b709377a140523baf6d9d22075b30883d85",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a8z01be7qddj74d3ww8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04807",
"moleculeId": "fvaztj5tnyfcp4ncffhxx6g9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fvaztj5tnyfcp4ncffhxx6g9",
"inchikey": "BSONEUBTCWRFHN-UHFFFAOYSA-N",
"smiles": "CCN(C(=O)CN1CCCCC1)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9001bg7qddxvt6loe2",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "fvaztj5tnyfcp4ncffhxx6g9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399520B2;0845;1298271\",\"rsmi\":\"Cl[CH2:6][C:4]([N:3]([CH2:2][CH3:1])[c:13]1[c:14]([CH:15]2[CH2:16][CH2:17][c:18]3[cH:19][c:20]([O:21][CH3:22])[cH:23][cH:24][c:25]3[CH2:26]2)[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]1)=[O:5].[NH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>CN(C)C=O.O=C(O)O.O=C(O)O.[K+].[K+].[Na+]>[CH3:1][CH2:2][N:3]([C:4](=[O:5])[CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1)[c:13]1[c:14]([CH:15]2[CH2:16][CH2:17][c:18]3[cH:19][c:20]([O:21][CH3:22])[cH:23][cH:24][c:25]3[CH2:26]2)[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]1\"}",
"molecule": {
"id": "fvaztj5tnyfcp4ncffhxx6g9",
"inchikey": "BSONEUBTCWRFHN-UHFFFAOYSA-N",
"smiles": "CCN(C(=O)CN1CCCCC1)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1"
},
"children": [
{
"id": "cmisc0a9001bh7qdd211p6q8a",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisc0a9001bg7qddxvt6loe2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisc0a9001bi7qddspjv1fbz",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "j3mmalbh0qmzlmfkejzn5dey",
"parentId": "cmisc0a9001bg7qddxvt6loe2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399520B2;0842;1298270\",\"rsmi\":\"Cl[C:4](=[O:5])[CH2:6][Cl:7].[CH3:1][CH2:2][NH:3][c:8]1[c:9]([CH:10]2[CH2:11][CH2:12][c:13]3[cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19][c:20]3[CH2:21]2)[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27]1>>[CH3:1][CH2:2][N:3]([C:4](=[O:5])[CH2:6][Cl:7])[c:8]1[c:9]([CH:10]2[CH2:11][CH2:12][c:13]3[cH:14][c:15]([O:16][CH3:17])[cH:18][cH:19][c:20]3[CH2:21]2)[cH:22][cH:23][c:24]([O:25][CH3:26])[cH:27]1\"}",
"molecule": {
"id": "j3mmalbh0qmzlmfkejzn5dey",
"inchikey": "QSPIQBRTACVDDV-UHFFFAOYSA-N",
"smiles": "CCN(C(=O)CCl)c1cc(OC)ccc1C1CCc2cc(OC)ccc2C1"
},
"children": [
{
"id": "cmisc0a9001bj7qddf78xcn51",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "b568nmt5guzji3ui6lwaf26g",
"parentId": "cmisc0a9001bi7qddspjv1fbz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399520B2;0785;1298261\",\"rsmi\":\"O=[C:2]([CH3:1])[NH:3][c:4]1[c:5]([CH:6]2[CH2:7][CH2:8][c:9]3[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]3[CH2:17]2)[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]1>C1CCOC1.N.[Al+3].[Al+3].Cl.Cl.Cl.[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([CH:6]2[CH2:7][CH2:8][c:9]3[cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]3[CH2:17]2)[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]1\"}",
"molecule": {
"id": "b568nmt5guzji3ui6lwaf26g",
"inchikey": "MQZHBDFQSXSCAH-UHFFFAOYSA-N",
"smiles": "CCNc1cc(OC)ccc1C1CCc2cc(OC)ccc2C1"
},
"children": [
{
"id": "cmisc0a9001bl7qddkikiqatb",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "ry9lcytbvoep764ljcyp5s4q",
"parentId": "cmisc0a9001bj7qddf78xcn51",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399520B2;0785;1298260\",\"rsmi\":\"CC(=O)O[C:12]([CH3:13])=[O:14].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:23]([cH:24]1)[CH2:22][CH2:21][CH:8]([c:9]1[c:10]([NH2:11])[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20]1)[CH2:7]2>O=C(O)O.[Na+].c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:23]([cH:24]1)[CH2:22][CH2:21][CH:8]([c:9]1[c:10]([NH:11][C:12]([CH3:13])=[O:14])[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20]1)[CH2:7]2\"}",
"molecule": {
"id": "ry9lcytbvoep764ljcyp5s4q",
"inchikey": "MOJXDKCLWKLFHJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)CCC(c1ccc(OC)cc1NC(C)=O)C2"
},
"children": [
{
"id": "cmisc0a9201bm7qdd7a24retz",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0a9201bn7qddtgweh673",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "lk7nexclt33p0lj91u3d0i0i",
"parentId": "cmisc0a9001bl7qddkikiqatb",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "lk7nexclt33p0lj91u3d0i0i",
"inchikey": "ZCAVEJXGCZOGGO-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2CCc3cc(OC)ccc3C2)c(N)c1"
},
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}
]
}
]
},
{
"id": "cmisc0a9001bk7qddq42kqg8c",
"routeId": "cmisc0a8z01bf7qdd7x3dekw5",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc0a9001bi7qddspjv1fbz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
}