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
b9243466cd27ec86f518f8b3947e80c704098f655dde74a60d898fcf77db9fbc
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a817aab846df74de68686842",
"signature": "b9243466cd27ec86f518f8b3947e80c704098f655dde74a60d898fcf77db9fbc",
"contentHash": "6e47984a91eb34605f4e79d539553027d1c28f96a6f3b12efb27428629003486",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_96f6fd380a632ff0046824ea",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-028/190",
"moleculeId": "sa_d8a17782c0ee462b2e23f00f",
"smiles": "C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d8a17782c0ee462b2e23f00f",
"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": "18386",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_d8a17782c0ee462b2e23f00f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8a17782c0ee462b2e23f00f",
"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"
},
"smiles": "C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O",
"reactionStepId": "sa_7bac871c9340beb0b0ffc876",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7bac871c9340beb0b0ffc876",
"reactionHash": "ae0d55b1fcbacd7d8e839fb0f97ed9427e9bfb1c9c071c7176644718563d848a"
},
"children": [
{
"id": "18387",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_b4ede4172da53a264034adce",
"parentId": "18386",
"isLeaf": false,
"molecule": {
"id": "sa_b4ede4172da53a264034adce",
"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"
},
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)[C@@H](C[C@@H](C)O)OC[C@H]1C1CCCCC1",
"reactionStepId": "sa_fca9be0051228c3001aebd26",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fca9be0051228c3001aebd26",
"reactionHash": "761144b480e23ac15000712bf154857ef730ff20a0ffc61c75a19aedcf2caf4e"
},
"children": [
{
"id": "18388",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_1cf709a0b653ccec9c01704f",
"parentId": "18387",
"isLeaf": true,
"molecule": {
"id": "sa_1cf709a0b653ccec9c01704f",
"inchikey": "OHZBAZRYIUXWPT-UHFFFAOYSA-N",
"smiles": "[CH3][Mg+]"
},
"smiles": "[CH3][Mg+]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18389",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_84e539cdedd5d4c6001a9083",
"parentId": "18387",
"isLeaf": false,
"molecule": {
"id": "sa_84e539cdedd5d4c6001a9083",
"inchikey": "QSBDNNHEDFTOMN-VQTJNVASSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)[C@@H](CC=O)OC[C@H]1C1CCCCC1"
},
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)[C@@H](CC=O)OC[C@H]1C1CCCCC1",
"reactionStepId": "sa_6bc9dd5df2849240693ff6ca",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6bc9dd5df2849240693ff6ca",
"reactionHash": "53b0f85a89a44740153b7990f673b41e2d08b98a072084c51dec3da4fd043158"
},
"children": [
{
"id": "18390",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_c77731ba261b8977c645286d",
"parentId": "18389",
"isLeaf": false,
"molecule": {
"id": "sa_c77731ba261b8977c645286d",
"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"
},
"smiles": "C=CC[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)OC)C1=O",
"reactionStepId": "sa_9a1ff95de27a0db928ff4b8c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9a1ff95de27a0db928ff4b8c",
"reactionHash": "1c351e2d1935a26957285c1811a85ee00573bd18948e80c7c238b90352def6a4"
},
"children": [
{
"id": "18391",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_4b38c08a8ca4b1b579d2fba3",
"parentId": "18390",
"isLeaf": false,
"molecule": {
"id": "sa_4b38c08a8ca4b1b579d2fba3",
"inchikey": "HIRZAROLSLGULR-SFHVURJKSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1"
},
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1N1C(=O)COC[C@H]1C1CCCCC1",
"reactionStepId": "sa_60dbe5ea62278b27efd3d2ca",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_60dbe5ea62278b27efd3d2ca",
"reactionHash": "cb705fb1d618820a62b2dcc84fa8ec078b43cf767465c9ee46b38672637f3607"
},
"children": [
{
"id": "18392",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_d08f49be7936344aed26f60a",
"parentId": "18391",
"isLeaf": true,
"molecule": {
"id": "sa_d08f49be7936344aed26f60a",
"inchikey": "DAJWSYDQLKSMNK-UHFFFAOYSA-N",
"smiles": "O=C1COCC(C2CCCCC2)N1"
},
"smiles": "O=C1COCC(C2CCCCC2)N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18393",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_6c872cbe9dd26a56df3fed76",
"parentId": "18391",
"isLeaf": true,
"molecule": {
"id": "sa_6c872cbe9dd26a56df3fed76",
"inchikey": "DHMIAWDYSGUSLD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1Br"
},
"smiles": "COC(=O)c1sc(C#CC(C)(C)C)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18394",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_1987277c74b8539da7c2b158",
"parentId": "18390",
"isLeaf": true,
"molecule": {
"id": "sa_1987277c74b8539da7c2b158",
"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"smiles": "CC(C)[N-]C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18395",
"routeId": "sa_a817aab846df74de68686842",
"moleculeId": "sa_98c52c9702022ac96b8fd43d",
"parentId": "18389",
"isLeaf": true,
"molecule": {
"id": "sa_98c52c9702022ac96b8fd43d",
"inchikey": "LFTLOKWAGJYHHR-UHFFFAOYSA-N",
"smiles": "C[N+]1([O-])CCOCC1"
},
"smiles": "C[N+]1([O-])CCOCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}