Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
InChiKey
HBHITDKHOXLFLK-UIAACRFSSA-N
Route Signature
0633afd8ea741e5fa58e063b74f8ae448f0212d3c0a6f47f42d067238fab086c
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswi00bhxvdd3jvbydgb",
"signature": "0633afd8ea741e5fa58e063b74f8ae448f0212d3c0a6f47f42d067238fab086c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzswi00bgxvddi8i9xloc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-028/190",
"moleculeId": "palyt9261arpb1tn7tjfvm8s",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "palyt9261arpb1tn7tjfvm8s",
"inchikey": "HBHITDKHOXLFLK-UIAACRFSSA-N",
"smiles": "C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswj00bixvdddmrj43vs",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "palyt9261arpb1tn7tjfvm8s",
"parentId": null,
"reactionStepId": "ifnbsqy3dtt9qm59sfjocjhg",
"isLeaf": false,
"molecule": {
"id": "palyt9261arpb1tn7tjfvm8s",
"inchikey": "HBHITDKHOXLFLK-UIAACRFSSA-N",
"smiles": "C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O"
},
"reactionStep": {
"id": "ifnbsqy3dtt9qm59sfjocjhg",
"reactionHash": "ae0d55b1fcbacd7d8e839fb0f97ed9427e9bfb1c9c071c7176644718563d848a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswk00bjxvddrci03e3q",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "q3ftagueug5lc19kbmjqm3zt",
"parentId": "cmisbzswj00bixvdddmrj43vs",
"reactionStepId": "yw9zed3tgyvqcs5y60i1sfwz",
"isLeaf": false,
"molecule": {
"id": "q3ftagueug5lc19kbmjqm3zt",
"inchikey": "KWKHHUAZKZBVHI-TYCQWZJGSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)[C@@H](C[C@@H](C)O)OC[C@H]1C1CCCCC1"
},
"reactionStep": {
"id": "yw9zed3tgyvqcs5y60i1sfwz",
"reactionHash": "761144b480e23ac15000712bf154857ef730ff20a0ffc61c75a19aedcf2caf4e",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswk00bkxvddygc65bhr",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "ww15wj0avwnao44bhd5zkhd7",
"parentId": "cmisbzswk00bjxvddrci03e3q",
"reactionStepId": "sf7f9obuhua720lheba9kmre",
"isLeaf": false,
"molecule": {
"id": "ww15wj0avwnao44bhd5zkhd7",
"inchikey": "QSBDNNHEDFTOMN-VQTJNVASSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)[C@@H](CC=O)OC[C@H]1C1CCCCC1"
},
"reactionStep": {
"id": "sf7f9obuhua720lheba9kmre",
"reactionHash": "53b0f85a89a44740153b7990f673b41e2d08b98a072084c51dec3da4fd043158",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswk00bmxvddfwwhwkum",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "curhnnfl6tlhykrlv4mj8sri",
"parentId": "cmisbzswk00bkxvddygc65bhr",
"reactionStepId": "x7zh9iq7fpqwdec2y45hwuli",
"isLeaf": false,
"molecule": {
"id": "curhnnfl6tlhykrlv4mj8sri",
"inchikey": "FRFXUFOLAFFGEB-LEWJYISDSA-N",
"smiles": "C=CC[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O"
},
"reactionStep": {
"id": "x7zh9iq7fpqwdec2y45hwuli",
"reactionHash": "1c351e2d1935a26957285c1811a85ee00573bd18948e80c7c238b90352def6a4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswk00boxvddtp9vy7mh",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "axydde6v5xvk7zfsl8jox1g8",
"parentId": "cmisbzswk00bmxvddfwwhwkum",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "axydde6v5xvk7zfsl8jox1g8",
"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswk00bpxvddyhw6zbz6",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "gngu7kttlkbiaucyf4v86alw",
"parentId": "cmisbzswk00bmxvddfwwhwkum",
"reactionStepId": "rbsfr5a301696m2a4fc1d7e2",
"isLeaf": false,
"molecule": {
"id": "gngu7kttlkbiaucyf4v86alw",
"inchikey": "HIRZAROLSLGULR-SFHVURJKSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1"
},
"reactionStep": {
"id": "rbsfr5a301696m2a4fc1d7e2",
"reactionHash": "cb705fb1d618820a62b2dcc84fa8ec078b43cf767465c9ee46b38672637f3607",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswk00bqxvddmkq329ts",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "ex2ojlyi1yhjrd166wq5u1bn",
"parentId": "cmisbzswk00bpxvddyhw6zbz6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ex2ojlyi1yhjrd166wq5u1bn",
"inchikey": "DHMIAWDYSGUSLD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswl00brxvddp0sajul1",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "wkqyb6ou1yu4xy2fjncyxgr8",
"parentId": "cmisbzswk00bpxvddyhw6zbz6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wkqyb6ou1yu4xy2fjncyxgr8",
"inchikey": "DAJWSYDQLKSMNK-UHFFFAOYSA-N",
"smiles": "O=C1COCC(C2CCCCC2)N1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzswk00bnxvdd1hnqgvt3",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "lrnoie0ghs690jxpm68dwugg",
"parentId": "cmisbzswk00bkxvddygc65bhr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lrnoie0ghs690jxpm68dwugg",
"inchikey": "LFTLOKWAGJYHHR-UHFFFAOYSA-N",
"smiles": "C[N+]1([O-])CCOCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswk00blxvddsg7v1j4o",
"routeId": "cmisbzswi00bhxvdd3jvbydgb",
"moleculeId": "yfwfyabqlp3qxl9zatcxgkyw",
"parentId": "cmisbzswk00bjxvddrci03e3q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yfwfyabqlp3qxl9zatcxgkyw",
"inchikey": "OHZBAZRYIUXWPT-UHFFFAOYSA-N",
"smiles": "[CH3][Mg+]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}