Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(CO)COCc1ccccc1
InChiKey
XWFZEOQPMROJSH-UHFFFAOYSA-N
Route Signature
b04806f09a7e935c78d72b3fe48c87023cf9ca8985a643e90729a35cedc2940b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3989c4aa70bff36b9d3b1d0b",
"signature": "b04806f09a7e935c78d72b3fe48c87023cf9ca8985a643e90729a35cedc2940b",
"contentHash": "23e7a7cd42e88b30eddd515236dfd824aa51a3b3ce51f9d175fc25020e34cd37",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_4914b8b3bbb54ad6b4940be1",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07883",
"moleculeId": "sa_0b2976f7ae9577af689f5715",
"smiles": "COC(CO)COCc1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0b2976f7ae9577af689f5715",
"inchikey": "XWFZEOQPMROJSH-UHFFFAOYSA-N",
"smiles": "COC(CO)COCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8463",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_0b2976f7ae9577af689f5715",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0b2976f7ae9577af689f5715",
"inchikey": "XWFZEOQPMROJSH-UHFFFAOYSA-N",
"smiles": "COC(CO)COCc1ccccc1"
},
"smiles": "COC(CO)COCc1ccccc1",
"reactionStepId": "sa_c5e2097ac4262b16781cdd8d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05795561;;416377\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[O:5][CH2:4][CH:3]([O:2][CH3:1])[CH2:6][O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)cc1>CC(=O)O>[CH3:1][O:2][CH:3]([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[O:5][CH2:4][CH:3]([O:2][CH3:1])[CH2:6][O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)cc1>CC(=O)O>[CH3:1][O:2][CH:3]([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_c5e2097ac4262b16781cdd8d",
"reactionHash": "61519b450a336c78ea1f63645a5b7986717ded07cf9a3de600372c666063c8b6"
},
"children": [
{
"id": "8464",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_5fbc09220e47d0b27b77b5f3",
"parentId": "8463",
"isLeaf": false,
"molecule": {
"id": "sa_5fbc09220e47d0b27b77b5f3",
"inchikey": "QRXQTVPWRKLWHQ-UHFFFAOYSA-N",
"smiles": "COC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "COC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": "sa_a459eff0dccfdc7ffcd5d258",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05795561;;416376\",\"rsmi\":\"I[CH3:1].[OH:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1>C1COCCO1.CCOCC.O>[CH3:1][O:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1>C1COCCO1.CCOCC.O>[CH3:1][O:2][CH:3]([CH2:4][O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[CH2:13][O:14][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)([c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1)[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"reactionStep": {
"id": "sa_a459eff0dccfdc7ffcd5d258",
"reactionHash": "4f8227bfee85765464806b604586176379e29bf6bcbd6f46d6355a7419092c24"
},
"children": [
{
"id": "8465",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8464",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8466",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_2a407eed4c653242649287ba",
"parentId": "8464",
"isLeaf": false,
"molecule": {
"id": "sa_2a407eed4c653242649287ba",
"inchikey": "MLQDAFOUXAGGMS-UHFFFAOYSA-N",
"smiles": "OC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "OC(COCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": "sa_ddcd8f96b1e7190d8091add9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05795561;;416375\",\"rsmi\":\"Cl[C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][OH:13]>c1ccncc1>[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][O:13][C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"Cl[C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][OH:13]>c1ccncc1>[OH:1][CH:2]([CH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[CH2:12][O:13][C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_ddcd8f96b1e7190d8091add9",
"reactionHash": "aa028079c0b425ad76b64b70c209f178a2002936607de1a21e7ae3f2e604284a"
},
"children": [
{
"id": "8467",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_966de284747392e3a06c0765",
"parentId": "8466",
"isLeaf": true,
"molecule": {
"id": "sa_966de284747392e3a06c0765",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8468",
"routeId": "sa_3989c4aa70bff36b9d3b1d0b",
"moleculeId": "sa_16f680aa0fdb1f8e5eb2ec22",
"parentId": "8466",
"isLeaf": true,
"molecule": {
"id": "sa_16f680aa0fdb1f8e5eb2ec22",
"inchikey": "LWCIBYRXSHRIAP-UHFFFAOYSA-N",
"smiles": "OCC(O)COCc1ccccc1"
},
"smiles": "OCC(O)COCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}