Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2
InChiKey
XTQQKGWDPVJGRA-UHFFFAOYSA-N
Route Signature
058e417d45b5c5885db5095490eebab3347ec8b5bf07f7fa70eb4fe2f062a2ff
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4eac2fd8956b4c969c00fd8b",
"signature": "058e417d45b5c5885db5095490eebab3347ec8b5bf07f7fa70eb4fe2f062a2ff",
"contentHash": "ed92be3638272a1b67b220323a55a0b351b98dab957a69dd8fd7b62d9c5e024e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_7c91a1adaee0398629e88115",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08170",
"moleculeId": "sa_dec5681c981a59f72377e72d",
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dec5681c981a59f72377e72d",
"inchikey": "XTQQKGWDPVJGRA-UHFFFAOYSA-N",
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16381",
"routeId": "sa_4eac2fd8956b4c969c00fd8b",
"moleculeId": "sa_dec5681c981a59f72377e72d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dec5681c981a59f72377e72d",
"inchikey": "XTQQKGWDPVJGRA-UHFFFAOYSA-N",
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2"
},
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2",
"reactionStepId": "sa_3ab5d9f0582e0582ea7ef58a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06395766B1;;557453\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][cH:10][n:11]1.[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2>CN(C)C=O.O=C(O)O.[Cu]Br.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5](-[c:6]2[n:7][cH:8][cH:9][cH:10][n:11]2)[c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[n:7][cH:8][cH:9][cH:10][n:11]1.[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2>CN(C)C=O.O=C(O)O.[Cu]Br.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5](-[c:6]2[n:7][cH:8][cH:9][cH:10][n:11]2)[c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2\"}",
"reactionStep": {
"id": "sa_3ab5d9f0582e0582ea7ef58a",
"reactionHash": "c28bd29a7f14cfc1f7731adf2cd79d5271afe7afcf24efffd287267a267472d0"
},
"children": [
{
"id": "16382",
"routeId": "sa_4eac2fd8956b4c969c00fd8b",
"moleculeId": "sa_7150739dcb9903416bee8b24",
"parentId": "16381",
"isLeaf": true,
"molecule": {
"id": "sa_7150739dcb9903416bee8b24",
"inchikey": "UNCQVRBWJWWJBF-UHFFFAOYSA-N",
"smiles": "Clc1ncccn1"
},
"smiles": "Clc1ncccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16383",
"routeId": "sa_4eac2fd8956b4c969c00fd8b",
"moleculeId": "sa_f7e056fedbb5b713d6edfb5a",
"parentId": "16381",
"isLeaf": false,
"molecule": {
"id": "sa_f7e056fedbb5b713d6edfb5a",
"inchikey": "YQDWURVQAVGRCG-UHFFFAOYSA-N",
"smiles": "CCc1c[nH]c2c1C(=O)CC(C)(C)C2"
},
"smiles": "CCc1c[nH]c2c1C(=O)CC(C)(C)C2",
"reactionStepId": "sa_789f12fb4baa1da7d2000337",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06395766B1;;557450\",\"rsmi\":\"O=C(O)[c:4]1[c:3]([CH2:2][CH3:1])[c:7]2[c:6]([nH:5]1)[CH2:14][C:11]([CH3:12])([CH3:13])[CH2:10][C:8]2=[O:9]>CC(=O)O.Cl.O>[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:6]2[c:7]1[C:8](=[O:9])[CH2:10][C:11]([CH3:12])([CH3:13])[CH2:14]2\"},\"mapped_reaction_smiles\":\"O=C(O)[c:4]1[c:3]([CH2:2][CH3:1])[c:7]2[c:6]([nH:5]1)[CH2:14][C:11]([CH3:12])([CH3:13])[CH2:10][C:8]2=[O:9]>CC(=O)O.Cl.O>[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:6]2[c:7]1[C:8](=[O:9])[CH2:10][C:11]([CH3:12])([CH3:13])[CH2:14]2\"}",
"reactionStep": {
"id": "sa_789f12fb4baa1da7d2000337",
"reactionHash": "b98c17449417886994e5fe2993f51d10143070f7ff7d9b6933ede01e5eaa1e85"
},
"children": [
{
"id": "16384",
"routeId": "sa_4eac2fd8956b4c969c00fd8b",
"moleculeId": "sa_274be6e62e8b971ec0fcc62e",
"parentId": "16383",
"isLeaf": false,
"molecule": {
"id": "sa_274be6e62e8b971ec0fcc62e",
"inchikey": "RDWUWVZRIJORMY-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)O)[nH]c2c1C(=O)CC(C)(C)C2"
},
"smiles": "CCc1c(C(=O)O)[nH]c2c1C(=O)CC(C)(C)C2",
"reactionStepId": "sa_5f654a401c203c3e5db49d1f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06395766B1;;557449\",\"rsmi\":\"CC[O:7][C:5]([c:4]1[c:3]([CH2:2][CH3:1])[c:10]2[c:9]([nH:8]1)[CH2:17][C:14]([CH3:15])([CH3:16])[CH2:13][C:11]2=[O:12])=[O:6]>CC(=O)O.CCO.O.[K+].O>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[nH:8][c:9]2[c:10]1[C:11](=[O:12])[CH2:13][C:14]([CH3:15])([CH3:16])[CH2:17]2\"},\"mapped_reaction_smiles\":\"CC[O:7][C:5]([c:4]1[c:3]([CH2:2][CH3:1])[c:10]2[c:9]([nH:8]1)[CH2:17][C:14]([CH3:15])([CH3:16])[CH2:13][C:11]2=[O:12])=[O:6]>CC(=O)O.CCO.O.[K+].O>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[nH:8][c:9]2[c:10]1[C:11](=[O:12])[CH2:13][C:14]([CH3:15])([CH3:16])[CH2:17]2\"}",
"reactionStep": {
"id": "sa_5f654a401c203c3e5db49d1f",
"reactionHash": "549c6b979984e5d0eec5b29adfd79a57dcaa1d2640079bd29d13996a7788c695"
},
"children": [
{
"id": "16385",
"routeId": "sa_4eac2fd8956b4c969c00fd8b",
"moleculeId": "sa_0014f369fa40c50e8577a7e1",
"parentId": "16384",
"isLeaf": true,
"molecule": {
"id": "sa_0014f369fa40c50e8577a7e1",
"inchikey": "HYHAUXBBKZBKAW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2c(c1CC)C(=O)CC(C)(C)C2"
},
"smiles": "CCOC(=O)c1[nH]c2c(c1CC)C(=O)CC(C)(C)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}