Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC
InChiKey
MUPZQVRNQJQFAE-OUAUKWLOSA-N
Route Signature
af62f44861ef67decca9ade95ba509902f8b1a5e4c71cdb36e0be3d168be448e
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsss000ixvdd33z1unt4",
"signature": "af62f44861ef67decca9ade95ba509902f8b1a5e4c71cdb36e0be3d168be448e",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzssq000hxvddrp231ipm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-002/190",
"moleculeId": "dw8liqgv7g6le8tsx0gf3ga9",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "dw8liqgv7g6le8tsx0gf3ga9",
"inchikey": "MUPZQVRNQJQFAE-OUAUKWLOSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzssu000jxvdd1g7a1dui",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "dw8liqgv7g6le8tsx0gf3ga9",
"parentId": null,
"reactionStepId": "gznl1st0ybjvwiayng9rlh8h",
"isLeaf": false,
"molecule": {
"id": "dw8liqgv7g6le8tsx0gf3ga9",
"inchikey": "MUPZQVRNQJQFAE-OUAUKWLOSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC"
},
"reactionStep": {
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"reactionHash": "60b60034ef59900a1fbb4fc8f6c9a13dc0acc59caf0185161581152959522965",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "q7yz1xubc27lrwakg3276fp9",
"parentId": "cmisbzssu000jxvdd1g7a1dui",
"reactionStepId": "jee455uzey529mawdek0f8sk",
"isLeaf": false,
"molecule": {
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"inchikey": "KKGRJYGFHLKFMP-HZSPNIEDSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](F)C(=O)OC"
},
"reactionStep": {
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"metadata": "{}"
},
"children": [
{
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"moleculeId": "bfcda7dideov5oacaezvldoo",
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"isLeaf": false,
"molecule": {
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"inchikey": "STAAYHZVHIKVLP-RDBSUJKOSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](O)C(=O)OC"
},
"reactionStep": {
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"reactionHash": "0629f35c9b1e58ab5df6d9c5884227801caea4c40647ae59df2a34bbb144592b",
"template": null,
"metadata": "{}"
},
"children": [
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"parentId": "cmisbzssu000lxvddq05u9a5e",
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"isLeaf": false,
"molecule": {
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"inchikey": "RNHDSGNJRBFKQE-DYBVJONPSA-N",
"smiles": "CCCCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O"
},
"reactionStep": {
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"reactionHash": "3f203df36b27617cb11bc4a5a35329d708fc088125729faa1b47202d8fd838ff",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "zsu3avgn7xd6eifworktw685",
"parentId": "cmisbzssu000nxvddqbqwugl0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "XJJBXZIKXFOMLP-ZETCQYMHSA-N",
"smiles": "CC(C)(C)OC(=O)[C@@H]1CCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzssv000pxvddgx8ecgey",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "op5s24is3ms76hruuj74a67w",
"parentId": "cmisbzssu000nxvddqbqwugl0",
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"isLeaf": false,
"molecule": {
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"inchikey": "YZWOCFJOCMWHDY-UHFFFAOYSA-N",
"smiles": "CCCCC(C(=O)O)C1OC(OC)(c2ccccc2)OC1=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "vfr8vb2bwv7akd0nglm42eq4",
"parentId": "cmisbzssv000pxvddgx8ecgey",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "MIOPJNTWMNEORI-UHFFFAOYSA-N",
"smiles": "CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzssv000rxvddx9w96lhj",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "lox9t1w51m7tfu0uscqzf77s",
"parentId": "cmisbzssv000pxvddgx8ecgey",
"reactionStepId": "nyzynldue6mpov4io9qt0fcj",
"isLeaf": false,
"molecule": {
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"inchikey": "MQVBPERQKIUJRM-RITPCOANSA-N",
"smiles": "CCCC[C@@H](C(=O)O)[C@H](O)C(=O)O"
},
"reactionStep": {
"id": "nyzynldue6mpov4io9qt0fcj",
"reactionHash": "07a723e2985e3e22434576acbdf45b04d85639592dc34a7ec9d49467786df8e9",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzssw000txvddvtlpmtpg",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "xjj8kzxlvk8faxpeklzrhvwp",
"parentId": "cmisbzssv000rxvddx9w96lhj",
"reactionStepId": "c2mvbuj8lta9wtcc13nbta9e",
"isLeaf": false,
"molecule": {
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"inchikey": "GLQFRMFDOZOFOU-SFYZADRCSA-N",
"smiles": "CCCC[C@@H](C(=O)OC)[C@H](O)C(=O)OC"
},
"reactionStep": {
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"reactionHash": "69b311df6ccfa10454ff3d8741ffc844de20a4d67d84bfda7d9d386e0dfa5409",
"template": null,
"metadata": "{}"
},
"children": [
{
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"parentId": "cmisbzssw000txvddvtlpmtpg",
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"molecule": {
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"inchikey": "VCGONIJUSRGQAI-SFYZADRCSA-N",
"smiles": "CC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzssw000vxvddk3la95cm",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "pi23k63rnai6hqtccl1i1sff",
"parentId": "cmisbzssw000uxvddady2t75l",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pi23k63rnai6hqtccl1i1sff",
"inchikey": "YSEKNCXYRGKTBJ-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(O)C(=O)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzssw000wxvdd4i2uxkmz",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
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"isLeaf": true,
"molecule": {
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"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzssw000sxvdd3lxvkmf7",
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"moleculeId": "m7rw3ey7fo2avwfcx67bf0fw",
"parentId": "cmisbzssv000pxvddgx8ecgey",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzssu000mxvdd4ogwjvpb",
"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
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"molecule": {
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"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}