Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1
InChiKey
MGQSNNBKPWYKBK-UBMNLSNXSA-N
Route Signature
907c8d303ed11efeb14d80bbc93a2b328d15213ba8aabd95ea540ced70df62c5
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7y01nmxvddz0qkzrik",
"signature": "907c8d303ed11efeb14d80bbc93a2b328d15213ba8aabd95ea540ced70df62c5",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzt7y01nlxvddnk4jv54v",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-141/190",
"moleculeId": "ce5tlxe76ba4sucagduxwptr",
"routeLength": 3,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ce5tlxe76ba4sucagduxwptr",
"inchikey": "MGQSNNBKPWYKBK-UBMNLSNXSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7z01nnxvddvbscyolt",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "ce5tlxe76ba4sucagduxwptr",
"parentId": null,
"reactionStepId": "yxpuqfjdwzym5lmjxmj6e6k1",
"isLeaf": false,
"molecule": {
"id": "ce5tlxe76ba4sucagduxwptr",
"inchikey": "MGQSNNBKPWYKBK-UBMNLSNXSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](C)(O)[C@H]3CC[C@H](C(=O)O)CC3)s2)c1"
},
"reactionStep": {
"id": "yxpuqfjdwzym5lmjxmj6e6k1",
"reactionHash": "49c1b2a9aafd333801f5b737a09e44b307f708a30493d1882c9af836c61248a1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt7z01noxvddsw9msei0",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "timy7a2x0tmcqcmd8e9o47rr",
"parentId": "cmisbzt7z01nnxvddvbscyolt",
"reactionStepId": "ao13zavs4rkee32lnuqtq5qg",
"isLeaf": false,
"molecule": {
"id": "timy7a2x0tmcqcmd8e9o47rr",
"inchikey": "IJDWISWYDWEFBN-PUKXMHQZSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1"
},
"reactionStep": {
"id": "ao13zavs4rkee32lnuqtq5qg",
"reactionHash": "c344339b743523ba74d7f2ce65daef6db38c3fbc3345e35a48d4b2ab6016efd9",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt7z01npxvddxndmt2g7",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "zebzul87zvby7cfs3db6gzrn",
"parentId": "cmisbzt7z01noxvddsw9msei0",
"reactionStepId": "kmdr23qhbvls0sdiwc63jn9m",
"isLeaf": false,
"molecule": {
"id": "zebzul87zvby7cfs3db6gzrn",
"inchikey": "VMMAHBOAJLYGKQ-HAQNSBGRSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)=O)CC1"
},
"reactionStep": {
"id": "kmdr23qhbvls0sdiwc63jn9m",
"reactionHash": "417d61dd494f1cd07eb7b5045a27fdbbd8da9ed1a300f1be32debf3fd6d293d1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt7z01nrxvdd49hso032",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "p31u3zikus4vldu7awv2tug5",
"parentId": "cmisbzt7z01npxvddxndmt2g7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p31u3zikus4vldu7awv2tug5",
"inchikey": "WBOSBXUVXRYGKG-MGCOHNPYSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(=O)O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt7z01nsxvdd5tzgx4ew",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzt7z01npxvddxndmt2g7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt7z01nqxvdd3qw1djs9",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "tohwk03y26echlrh1pomm02f",
"parentId": "cmisbzt7z01noxvddsw9msei0",
"reactionStepId": "eboytvsr8igqqk9rxceupppb",
"isLeaf": false,
"molecule": {
"id": "tohwk03y26echlrh1pomm02f",
"inchikey": "HUASEJWIDXNZRZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncs2)c1"
},
"reactionStep": {
"id": "eboytvsr8igqqk9rxceupppb",
"reactionHash": "466a0082384f694c200a11ee7194230cae9b623f9d325b14b60ed73e333a0ad3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8001ntxvddybyypwrm",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "sexwmle6rygoqqwfo5myw41h",
"parentId": "cmisbzt7z01nqxvdd3qw1djs9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sexwmle6rygoqqwfo5myw41h",
"inchikey": "DWUPYMSVAPQXMS-UHFFFAOYSA-N",
"smiles": "Brc1cncs1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8001nuxvddvqh0hwpa",
"routeId": "cmisbzt7y01nmxvddz0qkzrik",
"moleculeId": "sxhrali7104jh5ws45qsvow3",
"parentId": "cmisbzt7z01nqxvdd3qw1djs9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sxhrali7104jh5ws45qsvow3",
"inchikey": "NAOFLFFIGTWCPY-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}