Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC1CNC1
InChiKey
JHKHDIBLFHELCU-UHFFFAOYSA-N
Route Content Hash
04ee7864cab7892043134215f6450a60ad6f09b1ff85087dbc174106fe0a62fc
Route Signature
17f1978508ae259362a0a0ca0adc42d09c47d9df8a0705da9b7c3d72b4ce1a17
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": "cmisc09wg00417qddzqld25nh",
"signature": "17f1978508ae259362a0a0ca0adc42d09c47d9df8a0705da9b7c3d72b4ce1a17",
"contentHash": "04ee7864cab7892043134215f6450a60ad6f09b1ff85087dbc174106fe0a62fc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wf00407qddj735npi0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09104",
"moleculeId": "gnz9gdn7lf4fez7i5ors8nkv",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gnz9gdn7lf4fez7i5ors8nkv",
"inchikey": "JHKHDIBLFHELCU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CNC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wg00427qddupb4mddl",
"routeId": "cmisc09wg00417qddzqld25nh",
"moleculeId": "gnz9gdn7lf4fez7i5ors8nkv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105654A1;0378;867896\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:8]2[CH2:7][CH:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[CH2:9]2)cc1>C1COCCO1.CO.Cl.[H][H]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][NH:8][CH2:9]1\"}",
"molecule": {
"id": "gnz9gdn7lf4fez7i5ors8nkv",
"inchikey": "JHKHDIBLFHELCU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CNC1"
},
"children": [
{
"id": "cmisc09wg00437qddnjj1i89j",
"routeId": "cmisc09wg00417qddzqld25nh",
"moleculeId": "lna0wtxr9ofuhn17vpm9m7lr",
"parentId": "cmisc09wg00427qddupb4mddl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105654A1;0376;867895\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH:6]1[CH2:7][N:8]([CH:9]([c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1\"}",
"molecule": {
"id": "lna0wtxr9ofuhn17vpm9m7lr",
"inchikey": "CIMGUABKISQZNN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC1CN(C(c2ccccc2)c2ccccc2)C1"
},
"children": [
{
"id": "cmisc09wh00447qdda4rzc2sx",
"routeId": "cmisc09wg00417qddzqld25nh",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc09wg00437qddnjj1i89j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc09wh00457qdd25evdfh7",
"routeId": "cmisc09wg00417qddzqld25nh",
"moleculeId": "rnxli038ifprn19b9rzuw857",
"parentId": "cmisc09wg00437qddnjj1i89j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rnxli038ifprn19b9rzuw857",
"inchikey": "LYTNNHXGUOKXFI-UHFFFAOYSA-N",
"smiles": "NC1CN(C(c2ccccc2)c2ccccc2)C1"
},
"children": []
}
]
}
]
}
}