Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNCC1CCCN1C(=O)OC(C)(C)C
InChiKey
IYUNTNKWVWFDAJ-UHFFFAOYSA-N
Route Signature
4b72160f2be062166b43659e6d306449de6df7d93cd7e1c1a264a0a4b3887bb4
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5001165a0ae3cec089c26714",
"signature": "4b72160f2be062166b43659e6d306449de6df7d93cd7e1c1a264a0a4b3887bb4",
"contentHash": "b451427f246255415f2a393ac34e2bce4c924bd3006c97e212d340642f3a91f1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_92c5fc3ec504e060187d2c8c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03827",
"moleculeId": "sa_994d3170b71fb2db8b67ed7c",
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_994d3170b71fb2db8b67ed7c",
"inchikey": "IYUNTNKWVWFDAJ-UHFFFAOYSA-N",
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15279",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_994d3170b71fb2db8b67ed7c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_994d3170b71fb2db8b67ed7c",
"inchikey": "IYUNTNKWVWFDAJ-UHFFFAOYSA-N",
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C"
},
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C",
"reactionStepId": "sa_e60507c75cb9950c62e0aabc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160129010A1;0316;1875469\",\"rsmi\":\"CS(=O)(=O)O[CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][CH2:2][CH2:3][NH2:4]>Cc1ccccc1>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][CH2:2][CH2:3][NH2:4]>Cc1ccccc1>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_e60507c75cb9950c62e0aabc",
"reactionHash": "d5c5733682789b5c12f1c85f951130b9e2f5361c5f4b2d3902e1cfd1275421a2"
},
"children": [
{
"id": "15280",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_89b032f2f8e0d81b8ece4ebf",
"parentId": "15279",
"isLeaf": false,
"molecule": {
"id": "sa_89b032f2f8e0d81b8ece4ebf",
"inchikey": "HNCVRGCNKZVUSU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O"
},
"smiles": "CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O",
"reactionStepId": "sa_a986afc6da4b54062952043e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160129010A1;0315;1875468\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18]\"},\"mapped_reaction_smiles\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18]\"}",
"reactionStep": {
"id": "sa_a986afc6da4b54062952043e",
"reactionHash": "2b8fad1f43e563e09530fdc458ced87b8b4de145a9bf79c55d0121bcc58af36a"
},
"children": [
{
"id": "15281",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_9118dcddc87519456c26f2d4",
"parentId": "15280",
"isLeaf": false,
"molecule": {
"id": "sa_9118dcddc87519456c26f2d4",
"inchikey": "BFFLLBPMZCIGRM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1CO"
},
"smiles": "CC(C)(C)OC(=O)N1CCCC1CO",
"reactionStepId": "sa_70cd3688dc3549cd66a2703c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160129010A1;0314;1875467\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]\"}",
"reactionStep": {
"id": "sa_70cd3688dc3549cd66a2703c",
"reactionHash": "d1364a09132cc4a56f0cf00333eb9367e9df3d79e0895c68e043244b77010117"
},
"children": [
{
"id": "15282",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "15281",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15283",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_3ac431a79f0f397c50ff07d4",
"parentId": "15281",
"isLeaf": true,
"molecule": {
"id": "sa_3ac431a79f0f397c50ff07d4",
"inchikey": "HVVNJUAVDAZWCB-UHFFFAOYSA-N",
"smiles": "OCC1CCCN1"
},
"smiles": "OCC1CCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15284",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "15280",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15285",
"routeId": "sa_5001165a0ae3cec089c26714",
"moleculeId": "sa_b6b471744faa5afbe0aae36c",
"parentId": "15279",
"isLeaf": true,
"molecule": {
"id": "sa_b6b471744faa5afbe0aae36c",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"smiles": "CCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}