Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C(N)c1ccccc1)N1CCCC1
InChiKey
GEPUTQMHNJGKLT-UHFFFAOYSA-N
Route Signature
2936c66a8e08aa01ece1a04bbbf7015a6413e4ef1cfcdcd407abfd2117dc29d6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c94cd12393c80d29a6dda3b0",
"signature": "2936c66a8e08aa01ece1a04bbbf7015a6413e4ef1cfcdcd407abfd2117dc29d6",
"contentHash": "b49a823f11be11eaa45fe8268e807d3c798ab9fd86535a285a0b6668d1a18710",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d343820332708da042b212d0",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03007",
"moleculeId": "sa_ec784034587bf2b9f7cd122f",
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ec784034587bf2b9f7cd122f",
"inchikey": "GEPUTQMHNJGKLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6643",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_ec784034587bf2b9f7cd122f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec784034587bf2b9f7cd122f",
"inchikey": "GEPUTQMHNJGKLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1"
},
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1",
"reactionStepId": "sa_98ef22d5e622cd03187b4be7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286828A1;0200;793938\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1.[Li][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>C1CCOC1.CCCCOCCCC.O=C(O)O.B.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH:4]([NH2:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1.[Li][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>C1CCOC1.CCCCOCCCC.O=C(O)O.B.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH:4]([NH2:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_98ef22d5e622cd03187b4be7",
"reactionHash": "c610f3d1c5af3725ac169f79a575d6d28c91142133b8dd6b996d0d6bef0b7c26"
},
"children": [
{
"id": "6644",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_b76f9f9f25a53f41a1a2215f",
"parentId": "6643",
"isLeaf": false,
"molecule": {
"id": "sa_b76f9f9f25a53f41a1a2215f",
"inchikey": "GUGMWCUXIGSRJX-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)N1CCCC1"
},
"smiles": "CC(C)(C#N)N1CCCC1",
"reactionStepId": "sa_576e9b0d190b360d0cba0eae",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286828A1;0198;793937\",\"rsmi\":\"O=[C:2]([CH3:1])[CH3:3].[CH:4]#[N:5].[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1>O.[K+]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[CH3:3].[CH:4]#[N:5].[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1>O.[K+]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"reactionStep": {
"id": "sa_576e9b0d190b360d0cba0eae",
"reactionHash": "bc734820aafbfbd9ad37ee3639564a6141aec24b5dfb982df6611f6553ca6399"
},
"children": [
{
"id": "6645",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_7cde33951f00315079459adb",
"parentId": "6644",
"isLeaf": true,
"molecule": {
"id": "sa_7cde33951f00315079459adb",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"smiles": "CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6646",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "6644",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6647",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "6644",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6648",
"routeId": "sa_c94cd12393c80d29a6dda3b0",
"moleculeId": "sa_1e21f33d4bc52c157b6a2033",
"parentId": "6643",
"isLeaf": true,
"molecule": {
"id": "sa_1e21f33d4bc52c157b6a2033",
"inchikey": "NHKJPPKXDNZFBJ-UHFFFAOYSA-N",
"smiles": "[Li][c]1ccccc1"
},
"smiles": "[Li][c]1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}