Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChiKey
GLIBYEDSSIDGCK-RBBKRZOGSA-N
Route Content Hash
517910f75c4c5c763301ae255404a86a862e93d94df9d19d4619ba8288aea1f5
Route Signature
2f0c0fbbb55f7dd86bbeab94e7c7e1773e20284c6e4031f19dea2d661b2a432a
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": "cmisc0aeq01wz7qddc06g22go",
"signature": "2f0c0fbbb55f7dd86bbeab94e7c7e1773e20284c6e4031f19dea2d661b2a432a",
"contentHash": "517910f75c4c5c763301ae255404a86a862e93d94df9d19d4619ba8288aea1f5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aeq01wy7qddoy7w5zrp",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04148",
"moleculeId": "v01tsj7ubp65kwgikp61tfw2",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v01tsj7ubp65kwgikp61tfw2",
"inchikey": "GLIBYEDSSIDGCK-RBBKRZOGSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aer01x07qdd44x72uee",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "v01tsj7ubp65kwgikp61tfw2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04507317;;129902\",\"rsmi\":\"Cl[C:5]([C@@H:4]1[C:2]([CH3:1])([CH3:3])[C@H:24]1[CH:25]=[C:26]([F:27])[F:28])=[O:6].[OH:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][c:13]2[c:14]1[CH2:15][CH2:16][CH2:17][c:18]1[c:19]-2[cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.CCOCC.O>[CH3:1][C:2]1([CH3:3])[C@@H:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][c:13]3[c:14]2[CH2:15][CH2:16][CH2:17][c:18]2[c:19]-3[cH:20][cH:21][cH:22][cH:23]2)[C@@H:24]1[CH:25]=[C:26]([F:27])[F:28]\"}",
"molecule": {
"id": "v01tsj7ubp65kwgikp61tfw2",
"inchikey": "GLIBYEDSSIDGCK-RBBKRZOGSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2"
},
"children": [
{
"id": "cmisc0aer01x17qdd701lcbtd",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "nueugd9106iee5737w63cqj5",
"parentId": "cmisc0aer01x07qdd44x72uee",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nueugd9106iee5737w63cqj5",
"inchikey": "FNGLEHQBWQQRIT-UJURSFKZSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)Cl"
},
"children": []
},
{
"id": "cmisc0aer01x27qdd2m0sri71",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "s8mcpucyud7r35p5b4s45l5f",
"parentId": "cmisc0aer01x07qdd44x72uee",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04507317;;129882\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1>CCOCC.CO.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "s8mcpucyud7r35p5b4s45l5f",
"inchikey": "CENBBIZFKFSICK-UHFFFAOYSA-N",
"smiles": "OCc1cccc2c1CCCc1ccccc1-2"
},
"children": [
{
"id": "cmisc0aer01x37qddmolm9bh0",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "l0sd99d09v98vjobgc8j7g22",
"parentId": "cmisc0aer01x27qdd2m0sri71",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04507317;;129881\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1>>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "l0sd99d09v98vjobgc8j7g22",
"inchikey": "VTQOOAZSJOAOSM-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc2c1CCCc1ccccc1-2"
},
"children": [
{
"id": "cmisc0aer01x47qdd68d3knpv",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "sskf3o9may8cd96ey2g0ded3",
"parentId": "cmisc0aer01x37qddmolm9bh0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04507317;;129880\",\"rsmi\":\"N#[C:2][c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "sskf3o9may8cd96ey2g0ded3",
"inchikey": "RTUQMPWKCYBBPC-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2c1CCCc1ccccc1-2"
},
"children": [
{
"id": "cmisc0aer01x67qddfvxxw22q",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "i95xww7w2endxvwi67q1pres",
"parentId": "cmisc0aer01x47qdd68d3knpv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i95xww7w2endxvwi67q1pres",
"inchikey": "UVZCTEQMPWVIFR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc2c1CCCc1ccccc1-2"
},
"children": []
},
{
"id": "cmisc0aer01x77qddgvw08185",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0aer01x47qdd68d3knpv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc0aes01x87qddfnrucf76",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0aer01x47qdd68d3knpv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
},
{
"id": "cmisc0aer01x57qddxjg2y8z2",
"routeId": "cmisc0aeq01wz7qddc06g22go",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0aer01x37qddmolm9bh0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
}