Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1
InChiKey
AIEGTZZPMNTVBM-OALUTQOASA-N
Route Signature
c5789418561828568f8b690ef90a99f32acbb9a632a47b30c402a5ab1813157f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4997988ad2ea249bfc2f9513",
"signature": "c5789418561828568f8b690ef90a99f32acbb9a632a47b30c402a5ab1813157f",
"contentHash": "dd30ff85fbdb9ba1685c8a0f35f5b5c016df0275d01febd5aa57b2d37d224eac",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_31e3020fb6b3eaaa22a4096b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08155",
"moleculeId": "sa_231f56b6bbd8f50fee504838",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_231f56b6bbd8f50fee504838",
"inchikey": "AIEGTZZPMNTVBM-OALUTQOASA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16376",
"routeId": "sa_4997988ad2ea249bfc2f9513",
"moleculeId": "sa_231f56b6bbd8f50fee504838",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_231f56b6bbd8f50fee504838",
"inchikey": "AIEGTZZPMNTVBM-OALUTQOASA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1",
"reactionStepId": "sa_12e1816ebe3ab515b1cdf60c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090076078A1;0190;681187\",\"rsmi\":\"O=[C:16]1[CH2:15][CH2:14][N:13]([C:11]2([CH3:12])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28][CH2:27]2)[CH2:26][CH2:25]1.[NH2:17][C@H:18]1[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[NH2:24]>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([NH:17][C@H:18]3[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]3[NH2:24])[CH2:25][CH2:26]2)[CH2:27][CH2:28]1\"},\"mapped_reaction_smiles\":\"O=[C:16]1[CH2:15][CH2:14][N:13]([C:11]2([CH3:12])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28][CH2:27]2)[CH2:26][CH2:25]1.[NH2:17][C@H:18]1[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[NH2:24]>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([NH:17][C@H:18]3[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]3[NH2:24])[CH2:25][CH2:26]2)[CH2:27][CH2:28]1\"}",
"reactionStep": {
"id": "sa_12e1816ebe3ab515b1cdf60c",
"reactionHash": "ec77a321c4e5987b3a76d3d10b9be965832045e9fdd32354b074441943243c86"
},
"children": [
{
"id": "16377",
"routeId": "sa_4997988ad2ea249bfc2f9513",
"moleculeId": "sa_68ef1bbf4c67a60c4063e29a",
"parentId": "16376",
"isLeaf": false,
"molecule": {
"id": "sa_68ef1bbf4c67a60c4063e29a",
"inchikey": "QDPUXYAYDGHACK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(=O)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(=O)CC2)CC1",
"reactionStepId": "sa_07b0815137a0b94e86b2489f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090076078A1;0189;681186\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][C:16](=[O:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][C:16](=[O:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_07b0815137a0b94e86b2489f",
"reactionHash": "11b2908636986327c125cf94a9df118ce6702c3e1eee70ac29b97be056763abf"
},
"children": [
{
"id": "16378",
"routeId": "sa_4997988ad2ea249bfc2f9513",
"moleculeId": "sa_bb7f58da46963492bc944f66",
"parentId": "16377",
"isLeaf": false,
"molecule": {
"id": "sa_bb7f58da46963492bc944f66",
"inchikey": "YZDIPJNYADNKAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(O)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(O)CC2)CC1",
"reactionStepId": "sa_5a95f3ed88108701bddaf6e9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090076078A1;0187;681185\",\"rsmi\":\"N#[C:12][C:11]1([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:21][CH2:20]1>C1CCOC1.C1CCOC1.C[Mg+].Cc1ccccc1.Br>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"N#[C:12][C:11]1([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:21][CH2:20]1>C1CCOC1.C1CCOC1.C[Mg+].Cc1ccccc1.Br>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_5a95f3ed88108701bddaf6e9",
"reactionHash": "4f2906ccbc669ab673db04c470b723829ded15ef535a9add6125f50b80adc022"
},
"children": [
{
"id": "16379",
"routeId": "sa_4997988ad2ea249bfc2f9513",
"moleculeId": "sa_59aef9496e974be52ff4cb92",
"parentId": "16378",
"isLeaf": true,
"molecule": {
"id": "sa_59aef9496e974be52ff4cb92",
"inchikey": "SAXCOPHNOZELEQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(N2CCC(O)CC2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(N2CCC(O)CC2)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16380",
"routeId": "sa_4997988ad2ea249bfc2f9513",
"moleculeId": "sa_a754e8bad9926b5835e647f0",
"parentId": "16376",
"isLeaf": true,
"molecule": {
"id": "sa_a754e8bad9926b5835e647f0",
"inchikey": "SSJXIUAHEKJCMH-WDSKDSINSA-N",
"smiles": "N[C@H]1CCCC[C@@H]1N"
},
"smiles": "N[C@H]1CCCC[C@@H]1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}