Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21
InChiKey
AJDPJJKMJXCYJT-UHFFFAOYSA-N
Route Signature
dc360b56e5aab1ec6ecaa462428b05d255bd73226da94f0669aa2fcb9c50d848
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2f7960ef4e2dd3e9e8e5407a",
"signature": "dc360b56e5aab1ec6ecaa462428b05d255bd73226da94f0669aa2fcb9c50d848",
"contentHash": "b8f0ab50ebf5f6722e3a8b66bebc4da0e1e5c5656c92f01bb52adfa57fb2dff7",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_3ef69a2fb2d6cfa20cf01909",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01684",
"moleculeId": "sa_ef6f602eafc3e49e8930d281",
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ef6f602eafc3e49e8930d281",
"inchikey": "AJDPJJKMJXCYJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14474",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_ef6f602eafc3e49e8930d281",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ef6f602eafc3e49e8930d281",
"inchikey": "AJDPJJKMJXCYJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21"
},
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21",
"reactionStepId": "sa_9ff701236afd0243a3ce4b19",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040127469A1;0841;167759\",\"rsmi\":\"CC(=O)O[C:9]([CH3:10])=[O:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21>CCOC(C)=O.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([O:8][C:9]([CH3:10])=[O:11])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:9]([CH3:10])=[O:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21>CCOC(C)=O.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([O:8][C:9]([CH3:10])=[O:11])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21\"}",
"reactionStep": {
"id": "sa_9ff701236afd0243a3ce4b19",
"reactionHash": "2a525e689146fd072b6c02fc51208c3f00a07fcb4b5e569d94ad2de89baed258"
},
"children": [
{
"id": "14475",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_d82e66f04f5b17b47917dfa2",
"parentId": "14474",
"isLeaf": false,
"molecule": {
"id": "sa_d82e66f04f5b17b47917dfa2",
"inchikey": "FURZMSYUFNLBGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(O)CCC(C)(C)c2ccc(Br)cc21"
},
"smiles": "CCOC(=O)CC1(O)CCC(C)(C)c2ccc(Br)cc21",
"reactionStepId": "sa_fe934a27b60d96d5e1721725",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040127469A1;0838;167758\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[C:7]1(=[O:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21>[Zn].c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[C:7]1(=[O:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21>[Zn].c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21\"}",
"reactionStep": {
"id": "sa_fe934a27b60d96d5e1721725",
"reactionHash": "6f124c0ffbadde7d7e5078c2a2220380085a27843fd6d9d075e57fe67b0347f2"
},
"children": [
{
"id": "14476",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "14475",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14477",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_9dd9711c01c1f8f6cdfea0be",
"parentId": "14475",
"isLeaf": false,
"molecule": {
"id": "sa_9dd9711c01c1f8f6cdfea0be",
"inchikey": "QZSBQGIPLDEDIX-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(=O)c2cc(Br)ccc21"
},
"smiles": "CC1(C)CCC(=O)c2cc(Br)ccc21",
"reactionStepId": "sa_718eff514c109bec20b53a95",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040127469A1;0315;167729\",\"rsmi\":\"CC(=O)OC(C)=[O:7].[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21>CC(=O)O.[Cr+6].[O-2].[O-2].[O-2].c1ccccc1>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21\"},\"mapped_reaction_smiles\":\"CC(=O)OC(C)=[O:7].[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21>CC(=O)O.[Cr+6].[O-2].[O-2].[O-2].c1ccccc1>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21\"}",
"reactionStep": {
"id": "sa_718eff514c109bec20b53a95",
"reactionHash": "f976d9343fb3243b4f578a62714b38716a9b62f8fbcb479d0ae6d44008043ac5"
},
"children": [
{
"id": "14478",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_0c4b20d038c1f3b4ed34d4f1",
"parentId": "14477",
"isLeaf": false,
"molecule": {
"id": "sa_0c4b20d038c1f3b4ed34d4f1",
"inchikey": "IWVTVUANDUIMMI-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCc2cc(Br)ccc21"
},
"smiles": "CC1(C)CCCc2cc(Br)ccc21",
"reactionStepId": "sa_6788d44f53fcc3768ccfd0f3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040127469A1;0312;167728\",\"rsmi\":\"O[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1>O.O=S(=O)(O)O>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]21\"},\"mapped_reaction_smiles\":\"O[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1>O.O=S(=O)(O)O>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]21\"}",
"reactionStep": {
"id": "sa_6788d44f53fcc3768ccfd0f3",
"reactionHash": "de53969765c354ba94a9b9052cabb736a266169bd3278dc2754c29c1623a2a00"
},
"children": [
{
"id": "14479",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_9354b0243f4d50c940f1c96f",
"parentId": "14478",
"isLeaf": true,
"molecule": {
"id": "sa_9354b0243f4d50c940f1c96f",
"inchikey": "RVTIVSNMACAFES-UHFFFAOYSA-N",
"smiles": "CC(C)(O)CCCc1cccc(Br)c1"
},
"smiles": "CC(C)(O)CCCc1cccc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "14480",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "14477",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14481",
"routeId": "sa_2f7960ef4e2dd3e9e8e5407a",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "14474",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}