Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1
InChiKey
GEGVNRUIBKYAQA-UHFFFAOYSA-N
Route Signature
76ec63ef7f4f9f782891b9f7e82238839586bfb3e11196932c63e4cb86569fc0
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c4606d77fa42aa8d340b9b0c",
"signature": "76ec63ef7f4f9f782891b9f7e82238839586bfb3e11196932c63e4cb86569fc0",
"contentHash": "afa786eef90f0bd06144dee4ceb2889095efd329cce4fa8fcd7a1d05b770d724",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c79291acfac063c179fc204c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05683",
"moleculeId": "sa_201569444a9d17ae468e82a8",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_201569444a9d17ae468e82a8",
"inchikey": "GEGVNRUIBKYAQA-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15742",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_201569444a9d17ae468e82a8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_201569444a9d17ae468e82a8",
"inchikey": "GEGVNRUIBKYAQA-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1"
},
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1",
"reactionStepId": "sa_86dcb928f67d52c64ddbd019",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05550240;;342582\",\"rsmi\":\"Cl[c:20]1[cH:19][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:27]1.[NH:21]1[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([N:21]2[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]2)[n:27]1\"},\"mapped_reaction_smiles\":\"Cl[c:20]1[cH:19][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:27]1.[NH:21]1[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([N:21]2[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]2)[n:27]1\"}",
"reactionStep": {
"id": "sa_86dcb928f67d52c64ddbd019",
"reactionHash": "55c5c7ed5ac60d0899adb78d833affcabb84b91483cf8059aa348b805f939346"
},
"children": [
{
"id": "15743",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_330bd414c5d4211e41bcaa1a",
"parentId": "15742",
"isLeaf": true,
"molecule": {
"id": "sa_330bd414c5d4211e41bcaa1a",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"smiles": "C1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15744",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_e90ae1e3c760475d3007c068",
"parentId": "15742",
"isLeaf": false,
"molecule": {
"id": "sa_e90ae1e3c760475d3007c068",
"inchikey": "JJHRAYKVVSSJTM-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(N2CCCC2)n1"
},
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(N2CCCC2)n1",
"reactionStepId": "sa_f53ac2051a6c97c7987f5369",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05550240;;342581\",\"rsmi\":\"Cl[c:13]1[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:22][c:20]([Cl:21])[cH:19]1.[NH:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([Cl:21])[n:22]1\"},\"mapped_reaction_smiles\":\"Cl[c:13]1[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:22][c:20]([Cl:21])[cH:19]1.[NH:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([Cl:21])[n:22]1\"}",
"reactionStep": {
"id": "sa_f53ac2051a6c97c7987f5369",
"reactionHash": "7528bfe98f4b572dd4c4441fb295fbcefb58e36b896c2e474d855a9231eaa7ae"
},
"children": [
{
"id": "15745",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_bbb05c43f14467a9b6b1bcb5",
"parentId": "15744",
"isLeaf": false,
"molecule": {
"id": "sa_bbb05c43f14467a9b6b1bcb5",
"inchikey": "GZISZHYNGYTHKW-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(Cl)n1"
},
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(Cl)n1",
"reactionStepId": "sa_fbd7f34a3bfd9fd8dbf520a9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05550240;;342580\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[NH:10]1>CCCCCC>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1\"},\"mapped_reaction_smiles\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[NH:10]1>CCCCCC>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1\"}",
"reactionStep": {
"id": "sa_fbd7f34a3bfd9fd8dbf520a9",
"reactionHash": "d62d90035750c71e25978bc6d74c4e2fe64face25e42d221fc8ede708c7d26fc"
},
"children": [
{
"id": "15746",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_780472feb89d3e0aabadf47f",
"parentId": "15745",
"isLeaf": true,
"molecule": {
"id": "sa_780472feb89d3e0aabadf47f",
"inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)nc(Cl)n1"
},
"smiles": "Clc1cc(Cl)nc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15747",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_f49b02f6abbe019fef174835",
"parentId": "15745",
"isLeaf": true,
"molecule": {
"id": "sa_f49b02f6abbe019fef174835",
"inchikey": "RKMGAJGJIURJSJ-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1"
},
"smiles": "CC1(C)CCCC(C)(C)N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15748",
"routeId": "sa_c4606d77fa42aa8d340b9b0c",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "15744",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}