Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)OCc1cc(Br)cc(CO)c1
InChiKey
LHFTYCKNEAJXEY-UHFFFAOYSA-N
Route Signature
61c0467965daeb00009e654116f15d15c9a178078f70343d478be5863c22341e
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c55c572dbe8a65487f398c93",
"signature": "61c0467965daeb00009e654116f15d15c9a178078f70343d478be5863c22341e",
"contentHash": "9a945e129fc16b2158c97d5bb9c5fc1c17693b43c747eeabeb19c05d989b3161",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f5841b79012ca330fc724c92",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03058",
"moleculeId": "sa_ec4fa38984ac1ebdd8e458e8",
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ec4fa38984ac1ebdd8e458e8",
"inchikey": "LHFTYCKNEAJXEY-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14954",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_ec4fa38984ac1ebdd8e458e8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec4fa38984ac1ebdd8e458e8",
"inchikey": "LHFTYCKNEAJXEY-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1"
},
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1",
"reactionStepId": "sa_e58d3ab3ffb7a0ff88c5b771",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160145247A1;1429;1882404\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:10][CH2:9][c:8]1[cH:7][c:6]([CH2:5][O:4][CH:2]([CH3:1])[CH3:3])[cH:14][c:12]([Br:13])[cH:11]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][OH:10])[cH:11][c:12]([Br:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[Si](C)(C)[O:10][CH2:9][c:8]1[cH:7][c:6]([CH2:5][O:4][CH:2]([CH3:1])[CH3:3])[cH:14][c:12]([Br:13])[cH:11]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][OH:10])[cH:11][c:12]([Br:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_e58d3ab3ffb7a0ff88c5b771",
"reactionHash": "32c385ae57e4f98a4a8fc37c0ec5c33c8114a43ae43660ad3b419a3c2fd81163"
},
"children": [
{
"id": "14955",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_ecfaea026deb2d0199424c4e",
"parentId": "14954",
"isLeaf": false,
"molecule": {
"id": "sa_ecfaea026deb2d0199424c4e",
"inchikey": "YMYLJRGNVCPIIK-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "CC(C)OCc1cc(Br)cc(CO[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_5d7a13f5ff124398e69c0fa1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160145247A1;1427;1882403\",\"rsmi\":\"Br[CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH:2]([CH3:3])[OH:4]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1\"},\"mapped_reaction_smiles\":\"Br[CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH:2]([CH3:3])[OH:4]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1\"}",
"reactionStep": {
"id": "sa_5d7a13f5ff124398e69c0fa1",
"reactionHash": "073d3ed25e0a9a7eff301d4a59243187e260cf6a8adc2d1fa0587ddbf4c80d64"
},
"children": [
{
"id": "14956",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_2afa4fa02f7d332504ada7ef",
"parentId": "14955",
"isLeaf": false,
"molecule": {
"id": "sa_2afa4fa02f7d332504ada7ef",
"inchikey": "HEABRIZJVOYUIA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CBr)c1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CBr)c1",
"reactionStepId": "sa_903173053a850e30cf8b8454",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160145247A1;1425;1882402\",\"rsmi\":\"BrC(Br)(Br)[Br:17].O[CH2:16][c:15]1[cH:14][c:12]([Br:13])[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:18]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([Br:13])[cH:14][c:15]([CH2:16][Br:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"BrC(Br)(Br)[Br:17].O[CH2:16][c:15]1[cH:14][c:12]([Br:13])[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:18]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([Br:13])[cH:14][c:15]([CH2:16][Br:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_903173053a850e30cf8b8454",
"reactionHash": "6f7ba3df36a66b8afea820cf16109461317e9e9f2d7b93f5cb6f8c1109cf1c12"
},
"children": [
{
"id": "14957",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_d501d4f8f72e8d66ad5e01cb",
"parentId": "14956",
"isLeaf": true,
"molecule": {
"id": "sa_d501d4f8f72e8d66ad5e01cb",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"smiles": "BrC(Br)(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14958",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_71ca7eb9273663a4d1266f20",
"parentId": "14956",
"isLeaf": false,
"molecule": {
"id": "sa_71ca7eb9273663a4d1266f20",
"inchikey": "SSLYCDHZLRFPLW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CO)c1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CO)c1",
"reactionStepId": "sa_af30562d4c833836f0a0387c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160145247A1;1423;1882401\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1>ClCCl.O.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1>ClCCl.O.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_af30562d4c833836f0a0387c",
"reactionHash": "1f7f329254e4e0a9449831958416feb87119de24b64aecc4191894ea72a12892"
},
"children": [
{
"id": "14959",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "14958",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14960",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_85fb5b59b3e80fcc23d597db",
"parentId": "14958",
"isLeaf": true,
"molecule": {
"id": "sa_85fb5b59b3e80fcc23d597db",
"inchikey": "IZWWAHXLUWAJRC-UHFFFAOYSA-N",
"smiles": "OCc1cc(Br)cc(CO)c1"
},
"smiles": "OCc1cc(Br)cc(CO)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14961",
"routeId": "sa_c55c572dbe8a65487f398c93",
"moleculeId": "sa_686dd003386da742d95a15d8",
"parentId": "14955",
"isLeaf": true,
"molecule": {
"id": "sa_686dd003386da742d95a15d8",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"smiles": "CC(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}