Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC
InChiKey
YCWGTQGQYDAGFE-UHFFFAOYSA-N
Route Signature
26a76f692d346a0b7d9bd7939036b68eed54adf50425afdcc4bc796c01d729de
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzt200ko19ddso1pe75u",
"signature": "26a76f692d346a0b7d9bd7939036b68eed54adf50425afdcc4bc796c01d729de",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzt200kn19dd9rqwe8sw",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09573",
"moleculeId": "v8kukelo4vwkvxaa2l2j8m9g",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v8kukelo4vwkvxaa2l2j8m9g",
"inchikey": "YCWGTQGQYDAGFE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzt300kp19dd3p069b3k",
"routeId": "cmisbzzt200ko19ddso1pe75u",
"moleculeId": "v8kukelo4vwkvxaa2l2j8m9g",
"parentId": null,
"reactionStepId": "ozh0memadkuhl2699d9ifu82",
"isLeaf": false,
"molecule": {
"id": "v8kukelo4vwkvxaa2l2j8m9g",
"inchikey": "YCWGTQGQYDAGFE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC"
},
"reactionStep": {
"id": "ozh0memadkuhl2699d9ifu82",
"reactionHash": "d322bc9eb70300c367a1d394b6d43136ed26cef47436d43b4e036c869624f2d6",
"template": null,
"metadata": "{\"ID\":\"US20100035914A1;0465;834368\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]>C1COCCO1.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]\"}"
},
"children": [
{
"id": "cmisbzzt300kq19ddp269fakw",
"routeId": "cmisbzzt200ko19ddso1pe75u",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzzt300kp19dd3p069b3k",
"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": "cmisbzzt300kr19dd7ly8bngs",
"routeId": "cmisbzzt200ko19ddso1pe75u",
"moleculeId": "hc6snj6av17f267518gjkox8",
"parentId": "cmisbzzt300kp19dd3p069b3k",
"reactionStepId": "exvc5sscbii3ujac2x4xd7u8",
"isLeaf": false,
"molecule": {
"id": "hc6snj6av17f267518gjkox8",
"inchikey": "SDWKIPXBCAUJNS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNC(C)CC(=O)OCC"
},
"reactionStep": {
"id": "exvc5sscbii3ujac2x4xd7u8",
"reactionHash": "b8a9153fc6bb89053f4e14d67534f197806464bda520d801288bd2eb07aa4bcd",
"template": null,
"metadata": "{\"ID\":\"US20100035914A1;0463;834367\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]\"}"
},
"children": [
{
"id": "cmisbzzt300ks19dd3jaslgxz",
"routeId": "cmisbzzt200ko19ddso1pe75u",
"moleculeId": "nsm9s2vvgkrft389mm54nvi2",
"parentId": "cmisbzzt300kr19dd7ly8bngs",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nsm9s2vvgkrft389mm54nvi2",
"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzt300kt19ddmyzy4myl",
"routeId": "cmisbzzt200ko19ddso1pe75u",
"moleculeId": "kb0oqchsujf25inexo869w3q",
"parentId": "cmisbzzt300kr19dd7ly8bngs",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kb0oqchsujf25inexo869w3q",
"inchikey": "HHIOOBJZIASBFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}