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
1adfc9160c3633dbb5aaf83e56a1d1c17a325b4bcbf8f2aa9a4c37e1fc053471
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e6798b14d75fb342b7703fb7",
"signature": "1adfc9160c3633dbb5aaf83e56a1d1c17a325b4bcbf8f2aa9a4c37e1fc053471",
"contentHash": "d03b66cec26928be4da174f7812ba82aaeb285a2cee429b095fd214c7bb6561f",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_a16d6271020794acfe2466fd",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-002/190",
"moleculeId": "sa_f54b63ece8e4458cf7307cb2",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f54b63ece8e4458cf7307cb2",
"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": "18069",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_f54b63ece8e4458cf7307cb2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f54b63ece8e4458cf7307cb2",
"inchikey": "MUPZQVRNQJQFAE-OUAUKWLOSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC"
},
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC",
"reactionStepId": "sa_f9994bdf586d3114c5678145",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f9994bdf586d3114c5678145",
"reactionHash": "60b60034ef59900a1fbb4fc8f6c9a13dc0acc59caf0185161581152959522965"
},
"children": [
{
"id": "18070",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_fecfc60163e37fb6c75177ad",
"parentId": "18069",
"isLeaf": false,
"molecule": {
"id": "sa_fecfc60163e37fb6c75177ad",
"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"
},
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](F)C(=O)OC",
"reactionStepId": "sa_2faa80ab24c9f3111e1e9e7c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2faa80ab24c9f3111e1e9e7c",
"reactionHash": "f396974201cdddb3530f2a925a110e939c4dd9862fb437b902a3964fe84af6bd"
},
"children": [
{
"id": "18071",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_79b1e1ea446b572da23b88c6",
"parentId": "18070",
"isLeaf": false,
"molecule": {
"id": "sa_79b1e1ea446b572da23b88c6",
"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"
},
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](O)C(=O)OC",
"reactionStepId": "sa_3343e16eafa87b4558cf127b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3343e16eafa87b4558cf127b",
"reactionHash": "0629f35c9b1e58ab5df6d9c5884227801caea4c40647ae59df2a34bbb144592b"
},
"children": [
{
"id": "18072",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_9d8269e1b911225eb78ebec6",
"parentId": "18071",
"isLeaf": false,
"molecule": {
"id": "sa_9d8269e1b911225eb78ebec6",
"inchikey": "RNHDSGNJRBFKQE-DYBVJONPSA-N",
"smiles": "CCCCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O"
},
"smiles": "CCCCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C1OC(OC)(c2ccccc2)OC1=O",
"reactionStepId": "sa_b92ff23dbbbd58b5b12255c6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b92ff23dbbbd58b5b12255c6",
"reactionHash": "3f203df36b27617cb11bc4a5a35329d708fc088125729faa1b47202d8fd838ff"
},
"children": [
{
"id": "18073",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_d50c07f6bfbfe24713d5d8bd",
"parentId": "18072",
"isLeaf": true,
"molecule": {
"id": "sa_d50c07f6bfbfe24713d5d8bd",
"inchikey": "XJJBXZIKXFOMLP-ZETCQYMHSA-N",
"smiles": "CC(C)(C)OC(=O)[C@@H]1CCCN1"
},
"smiles": "CC(C)(C)OC(=O)[C@@H]1CCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18074",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_9f12a83eeea9b391d4fc990b",
"parentId": "18072",
"isLeaf": false,
"molecule": {
"id": "sa_9f12a83eeea9b391d4fc990b",
"inchikey": "YZWOCFJOCMWHDY-UHFFFAOYSA-N",
"smiles": "CCCCC(C(=O)O)C1OC(OC)(c2ccccc2)OC1=O"
},
"smiles": "CCCCC(C(=O)O)C1OC(OC)(c2ccccc2)OC1=O",
"reactionStepId": "sa_fb24b440066ff2698a778c6c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fb24b440066ff2698a778c6c",
"reactionHash": "4c9a5af112449dc9ba0ca9f5a09c555c3e426362f429635fc7ba4cf77ce9b336"
},
"children": [
{
"id": "18075",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_50f60ba260905f6e8c278109",
"parentId": "18074",
"isLeaf": true,
"molecule": {
"id": "sa_50f60ba260905f6e8c278109",
"inchikey": "MIOPJNTWMNEORI-UHFFFAOYSA-N",
"smiles": "CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2"
},
"smiles": "CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18076",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_ff281f54c962db5d086bf86e",
"parentId": "18074",
"isLeaf": false,
"molecule": {
"id": "sa_ff281f54c962db5d086bf86e",
"inchikey": "MQVBPERQKIUJRM-RITPCOANSA-N",
"smiles": "CCCC[C@@H](C(=O)O)[C@H](O)C(=O)O"
},
"smiles": "CCCC[C@@H](C(=O)O)[C@H](O)C(=O)O",
"reactionStepId": "sa_6f6249a9702cf07b6b3ef07f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6f6249a9702cf07b6b3ef07f",
"reactionHash": "07a723e2985e3e22434576acbdf45b04d85639592dc34a7ec9d49467786df8e9"
},
"children": [
{
"id": "18077",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_218e85472961ecc52b3820a9",
"parentId": "18076",
"isLeaf": false,
"molecule": {
"id": "sa_218e85472961ecc52b3820a9",
"inchikey": "GLQFRMFDOZOFOU-SFYZADRCSA-N",
"smiles": "CCCC[C@@H](C(=O)OC)[C@H](O)C(=O)OC"
},
"smiles": "CCCC[C@@H](C(=O)OC)[C@H](O)C(=O)OC",
"reactionStepId": "sa_3467dad177c26735a4d8cc47",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3467dad177c26735a4d8cc47",
"reactionHash": "69b311df6ccfa10454ff3d8741ffc844de20a4d67d84bfda7d9d386e0dfa5409"
},
"children": [
{
"id": "18078",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_4455e9690c04c7af30a0d749",
"parentId": "18077",
"isLeaf": false,
"molecule": {
"id": "sa_4455e9690c04c7af30a0d749",
"inchikey": "VCGONIJUSRGQAI-SFYZADRCSA-N",
"smiles": "CC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC"
},
"smiles": "CC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC",
"reactionStepId": "sa_1cda4c06f2bf3f48699ac296",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1cda4c06f2bf3f48699ac296",
"reactionHash": "3a950fe1039e1375521547d579e4ca0685450d52e323015a3d65aa75131c7759"
},
"children": [
{
"id": "18079",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_9ed54904b913e300c89f5d33",
"parentId": "18078",
"isLeaf": true,
"molecule": {
"id": "sa_9ed54904b913e300c89f5d33",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"smiles": "[Li][CH2]CCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18080",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_970251c992599a92ad76a364",
"parentId": "18078",
"isLeaf": true,
"molecule": {
"id": "sa_970251c992599a92ad76a364",
"inchikey": "YSEKNCXYRGKTBJ-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(O)C(=O)OC"
},
"smiles": "COC(=O)CC(O)C(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "18081",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_a40312cf6a04aef1a2fafbe9",
"parentId": "18074",
"isLeaf": true,
"molecule": {
"id": "sa_a40312cf6a04aef1a2fafbe9",
"inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1"
},
"smiles": "Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "18082",
"routeId": "sa_e6798b14d75fb342b7703fb7",
"moleculeId": "sa_d8869d189c1f39359fac1c8b",
"parentId": "18070",
"isLeaf": true,
"molecule": {
"id": "sa_d8869d189c1f39359fac1c8b",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}