Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C
InChiKey
LMBFBAIMVCIJEV-UHFFFAOYSA-N
Route Content Hash
3840df4e6ae024a65784cda62ea0d4e9429411004f7ba470d11e44c2dd22c4f4
Route Signature
c48efffe9bf0c17a15fdc5ef6f21cb611b07f15fee85e767c0201bfee48c4805
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0g00hf7qddy5vihfwb",
"signature": "c48efffe9bf0c17a15fdc5ef6f21cb611b07f15fee85e767c0201bfee48c4805",
"contentHash": "3840df4e6ae024a65784cda62ea0d4e9429411004f7ba470d11e44c2dd22c4f4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0g00he7qdd3tx6rn2z",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05888",
"moleculeId": "ngmtr8vveqw0m6hhdg3mdyyn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ngmtr8vveqw0m6hhdg3mdyyn",
"inchikey": "LMBFBAIMVCIJEV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0g00hg7qdd8mzo1nz4",
"routeId": "cmisc0a0g00hf7qddy5vihfwb",
"moleculeId": "ngmtr8vveqw0m6hhdg3mdyyn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099355A1;0136;692680\",\"rsmi\":\"C[O:12][P:10]([c:9]1[cH:8][cH:7][c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)[cH:15][cH:14]1)(=[O:11])[O:13]C>C[Si](C)(C)Br.ClCCl.O>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([P:10](=[O:11])([OH:12])[OH:13])[cH:14][cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "ngmtr8vveqw0m6hhdg3mdyyn",
"inchikey": "LMBFBAIMVCIJEV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(P(=O)(O)O)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisc0a0g00hh7qddz00k8f6k",
"routeId": "cmisc0a0g00hf7qddy5vihfwb",
"moleculeId": "wvki54vspfijnlaqh0awms1n",
"parentId": "cmisc0a0g00hg7qdd8mzo1nz4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099355A1;0134;692679\",\"rsmi\":\"CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C.Cl[c:10]1[cH:9][cH:8][c:7]([P:3]([O:2][CH3:1])(=[O:4])[O:5][CH3:6])[cH:21][cH:20]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CC(=O)O.[K+]>[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[c:7]1[cH:8][cH:9][c:10]([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "wvki54vspfijnlaqh0awms1n",
"inchikey": "CUAVYPNLRRVECY-UHFFFAOYSA-N",
"smiles": "COP(=O)(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1"
},
"children": [
{
"id": "cmisc0a0h00hi7qddu7mkeaht",
"routeId": "cmisc0a0g00hf7qddy5vihfwb",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0a0g00hh7qddz00k8f6k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0a0h00hj7qddr78gcjzd",
"routeId": "cmisc0a0g00hf7qddy5vihfwb",
"moleculeId": "ra9dlxvzh7cl2igkz5uv8nht",
"parentId": "cmisc0a0g00hh7qddz00k8f6k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ra9dlxvzh7cl2igkz5uv8nht",
"inchikey": "UTGYZBPCVJGRBV-UHFFFAOYSA-N",
"smiles": "COP(=O)(OC)c1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
}