Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCCCc2ccccc2N1
InChiKey
LROOVTDSEGKMHC-UHFFFAOYSA-N
Route Signature
e3a589a5269c0738c23b6d545b6c8369a74e81fe46c98eae8dc1a8ab05bd5d7f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1m00la7qddzwh5ho18",
"signature": "e3a589a5269c0738c23b6d545b6c8369a74e81fe46c98eae8dc1a8ab05bd5d7f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1m00l97qdd8zr8v16v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08182",
"moleculeId": "z2dgt5k526vrqa15j3yg272l",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z2dgt5k526vrqa15j3yg272l",
"inchikey": "LROOVTDSEGKMHC-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2ccccc2N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1m00lb7qddcqnfy36w",
"routeId": "cmisc0a1m00la7qddzwh5ho18",
"moleculeId": "z2dgt5k526vrqa15j3yg272l",
"parentId": null,
"reactionStepId": "qkf6fuv5t9az8f0mmzeql70a",
"isLeaf": false,
"molecule": {
"id": "z2dgt5k526vrqa15j3yg272l",
"inchikey": "LROOVTDSEGKMHC-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2ccccc2N1"
},
"reactionStep": {
"id": "qkf6fuv5t9az8f0mmzeql70a",
"reactionHash": "819ffcfc98e32557bcea5ddcd33327f67c8eb1adc4a2cef11eb98607c45544dc",
"template": null,
"metadata": "{\"ID\":\"US04470988;;123025\",\"rsmi\":\"CC(=O)O[CH:6]1[CH2:5][CH2:4][CH2:3][C:2](=[O:1])[NH:13][c:8]2[c:7]1[cH:12][cH:11][cH:10][cH:9]2>CCO.[Pd]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][c:7]2[c:8]([cH:9][cH:10][cH:11][cH:12]2)[NH:13]1\"}"
},
"children": [
{
"id": "cmisc0a1n00lc7qddllaxlvzk",
"routeId": "cmisc0a1m00la7qddzwh5ho18",
"moleculeId": "xftptjtuitgaxdh7mzdukhyk",
"parentId": "cmisc0a1m00lb7qddcqnfy36w",
"reactionStepId": "w95alybubidcwwwz92w3aq21",
"isLeaf": false,
"molecule": {
"id": "xftptjtuitgaxdh7mzdukhyk",
"inchikey": "PJJRCSWSWZFVPR-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCCC(=O)Nc2ccccc21"
},
"reactionStep": {
"id": "w95alybubidcwwwz92w3aq21",
"reactionHash": "03db8310bdc5b162645297fed622a3fad88af38af36b30fac795e2558cab9e41",
"template": null,
"metadata": "{\"ID\":\"US04470988;;123036\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2>>[CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2\"}"
},
"children": [
{
"id": "cmisc0a1n00ld7qddwvk3stng",
"routeId": "cmisc0a1m00la7qddzwh5ho18",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0a1n00lc7qddllaxlvzk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a1n00le7qdda34wbljx",
"routeId": "cmisc0a1m00la7qddzwh5ho18",
"moleculeId": "u1q2r05stt2qypw2hg9if6wf",
"parentId": "cmisc0a1n00lc7qddllaxlvzk",
"reactionStepId": "dmhe2x4h81vzrfap6flqs0r7",
"isLeaf": false,
"molecule": {
"id": "u1q2r05stt2qypw2hg9if6wf",
"inchikey": "KNVPBEJMVWIHIQ-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(O)c2ccccc2N1"
},
"reactionStep": {
"id": "dmhe2x4h81vzrfap6flqs0r7",
"reactionHash": "46be243a405db74aff4121731443d677cc6a1096997bd03594308f1bdb4a5ff4",
"template": null,
"metadata": "{\"ID\":\"US04470988;;123035\",\"rsmi\":\"[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][C:6](=[O:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1>CCO.B.[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH:6]([OH:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[NH:14]1\"}"
},
"children": [
{
"id": "cmisc0a1n00lf7qddp6ght7df",
"routeId": "cmisc0a1m00la7qddzwh5ho18",
"moleculeId": "f16cxkh9gdv2teudmukwvl5h",
"parentId": "cmisc0a1n00le7qdda34wbljx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f16cxkh9gdv2teudmukwvl5h",
"inchikey": "OKXXFLFWPXHBER-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)c2ccccc2N1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}