Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1
InChiKey
LGJPUVBJWYKYJW-INIZCTEOSA-N
Route Signature
275831fd673f358cee4a63ed7a276615289fa893118b7550b209612de188dc07
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt0u00sfxvddcb22oy7c",
"signature": "275831fd673f358cee4a63ed7a276615289fa893118b7550b209612de188dc07",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt0u00sexvddz5acb9kx",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-065/190",
"moleculeId": "cbbu9zmuaw2xep0vhs6q2eld",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "cbbu9zmuaw2xep0vhs6q2eld",
"inchikey": "LGJPUVBJWYKYJW-INIZCTEOSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0v00sgxvddkeo7kohl",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "cbbu9zmuaw2xep0vhs6q2eld",
"parentId": null,
"reactionStepId": "yy8k18lkifq8bhj0p8w79nut",
"isLeaf": false,
"molecule": {
"id": "cbbu9zmuaw2xep0vhs6q2eld",
"inchikey": "LGJPUVBJWYKYJW-INIZCTEOSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1"
},
"reactionStep": {
"id": "yy8k18lkifq8bhj0p8w79nut",
"reactionHash": "900758a19964ddfac847f2d1c5529233b8ff7c6bec8840ac017a1037e4f2db6c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0v00shxvdd0f1ot4pf",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "znunmqf6tp8ptdu4ty79503v",
"parentId": "cmisbzt0v00sgxvddkeo7kohl",
"reactionStepId": "cl33l2zjwub9j9g897co5jci",
"isLeaf": false,
"molecule": {
"id": "znunmqf6tp8ptdu4ty79503v",
"inchikey": "VATYCFRGCMJLBL-ATNAJCNCSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC(C(=O)C(C)C)C3=O)C(=O)O1"
},
"reactionStep": {
"id": "cl33l2zjwub9j9g897co5jci",
"reactionHash": "c2b949e824023ea3fe5edba913da24fa9971ff0870012406985bf6c40146a377",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0v00sjxvddlzcqul65",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "e6zeazfvs79tx87nxo0yps58",
"parentId": "cmisbzt0v00shxvdd0f1ot4pf",
"reactionStepId": "anp0kz7ibjb3pqpk1y0dond0",
"isLeaf": false,
"molecule": {
"id": "e6zeazfvs79tx87nxo0yps58",
"inchikey": "CYOOUIZLMZUUHE-AWEZNQCLSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3=O)C(=O)O1"
},
"reactionStep": {
"id": "anp0kz7ibjb3pqpk1y0dond0",
"reactionHash": "cee1390d0487b8aa0cb02ee8d72206a7b4dc1465a68901e632ce4a5c8a9b2373",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt0v00slxvdd71pu45ko",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "emj6uexi5h5lvcuuydf15zgb",
"parentId": "cmisbzt0v00sjxvddlzcqul65",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "emj6uexi5h5lvcuuydf15zgb",
"inchikey": "HBTVZPMDLRPWKZ-YFKPBYRVSA-N",
"smiles": "CC(=O)NC[C@H]1CO1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt0w00smxvddhuc1tzdd",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "aiplg8txrt09i8ms3vlm5u2b",
"parentId": "cmisbzt0v00sjxvddlzcqul65",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "aiplg8txrt09i8ms3vlm5u2b",
"inchikey": "YBZMZLLGJDSZGX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1ccc2c(c1)CCCCC2=O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt0v00skxvddz26gb3bf",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "yothu4c2p1apretgd4atu1c2",
"parentId": "cmisbzt0v00shxvdd0f1ot4pf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yothu4c2p1apretgd4atu1c2",
"inchikey": "DGMOBVGABMBZSB-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt0v00sixvdd1xqzjq9j",
"routeId": "cmisbzt0u00sfxvddcb22oy7c",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzt0v00sgxvddkeo7kohl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
}
}