Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1
InChiKey
LBGKFWABWSSOHR-UHFFFAOYSA-N
Route Signature
3fd4d4fdc7858b622a8f23f831d0eb3387e585845c91604a1580230c083d000c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xj007s7qddc0pzsurq",
"signature": "3fd4d4fdc7858b622a8f23f831d0eb3387e585845c91604a1580230c083d000c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xj007r7qdd1a5ccxg2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08644",
"moleculeId": "cwskegha9tlqx9cva5z7pfqq",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cwskegha9tlqx9cva5z7pfqq",
"inchikey": "LBGKFWABWSSOHR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xj007t7qddur60fckk",
"routeId": "cmisc09xj007s7qddc0pzsurq",
"moleculeId": "cwskegha9tlqx9cva5z7pfqq",
"parentId": null,
"reactionStepId": "vmc7i174604t8y153tjt0vvt",
"isLeaf": false,
"molecule": {
"id": "cwskegha9tlqx9cva5z7pfqq",
"inchikey": "LBGKFWABWSSOHR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1"
},
"reactionStep": {
"id": "vmc7i174604t8y153tjt0vvt",
"reactionHash": "6405495470fdd5aceb1e571365bd29f537756686cf75276c333473b737fa4f1a",
"template": null,
"metadata": "{\"ID\":\"US20070010539A1;0127;421362\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1>CO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][CH2:11][NH2:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisc09xj007u7qddv0kswwc4",
"routeId": "cmisc09xj007s7qddc0pzsurq",
"moleculeId": "be6mmi6puzdkwnfgm8p6wg8d",
"parentId": "cmisc09xj007t7qddur60fckk",
"reactionStepId": "u8t646hd93avsp2qbhvbqqk8",
"isLeaf": false,
"molecule": {
"id": "be6mmi6puzdkwnfgm8p6wg8d",
"inchikey": "VQUOUFAWWHTZLO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CC#N)(NC(=O)OC(C)(C)C)CC1"
},
"reactionStep": {
"id": "u8t646hd93avsp2qbhvbqqk8",
"reactionHash": "aaac61d9463a9fa1127912cfc93c759a40b961ccdcf790f07b10d9361cf9a95e",
"template": null,
"metadata": "{\"ID\":\"US20070010539A1;0124;421361\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH2:13])[CH2:21][CH2:22]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisc09xj007v7qdd6zuv8d38",
"routeId": "cmisc09xj007s7qddc0pzsurq",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc09xj007u7qddv0kswwc4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xj007w7qdd3c6qehcw",
"routeId": "cmisc09xj007s7qddc0pzsurq",
"moleculeId": "h0qu7ikbv1i0bjl64srveal4",
"parentId": "cmisc09xj007u7qddv0kswwc4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h0qu7ikbv1i0bjl64srveal4",
"inchikey": "HTPGCUJLDRTPJE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(N)(CC#N)CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}