Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1
InChiKey
GVZAEOWXGPXLLH-UHFFFAOYSA-N
Route Signature
d8d17650ab97331a81e8a0e5e44824ef40e1ca5532d662992c6308d0d5879eb1
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_74eda7fb0bdfb3e823fe533b",
"signature": "d8d17650ab97331a81e8a0e5e44824ef40e1ca5532d662992c6308d0d5879eb1",
"contentHash": "55d144410f351f035fe7aba77215d26de7b2eb0d42a9cb41df3dc475aa49103f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1e703945221e437cc72962bd",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04636",
"moleculeId": "sa_35719bab58dc302842256f3c",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_35719bab58dc302842256f3c",
"inchikey": "GVZAEOWXGPXLLH-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7379",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_35719bab58dc302842256f3c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_35719bab58dc302842256f3c",
"inchikey": "GVZAEOWXGPXLLH-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1"
},
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1",
"reactionStepId": "sa_0e976da3427a93b813f332c2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080306036A1;0237;641311\",\"rsmi\":\"O=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1.O=[C:3]([CH2:2][CH3:1])[c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1>C1CCOC1.Cl.Cl[Ti](Cl)(Cl)Cl.[Zn]>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1)=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"O=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1.O=[C:3]([CH2:2][CH3:1])[c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1>C1CCOC1.Cl.Cl[Ti](Cl)(Cl)Cl.[Zn]>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1)=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_0e976da3427a93b813f332c2",
"reactionHash": "98f112e0e2a4bc585cee48ed360306d03aa2ef8a8a7155cb19ab05228f6c525a"
},
"children": [
{
"id": "7380",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_4e3913c66ab141ff493f221e",
"parentId": "7379",
"isLeaf": true,
"molecule": {
"id": "sa_4e3913c66ab141ff493f221e",
"inchikey": "RXNYJUSEXLAVNQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(O)cc1"
},
"smiles": "O=C(c1ccc(O)cc1)c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7381",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_465555e0122084dbcad845d4",
"parentId": "7379",
"isLeaf": false,
"molecule": {
"id": "sa_465555e0122084dbcad845d4",
"inchikey": "UUJSVTCRPIDXPV-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cccc(OCCN(C)C)c1"
},
"smiles": "CCC(=O)c1cccc(OCCN(C)C)c1",
"reactionStepId": "sa_7ddfc751cecf830767aedf4a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080306036A1;0236;641310\",\"rsmi\":\"Cl[CH2:9][CH2:10][N:11]([CH3:12])[CH3:13].[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:14][cH:15][cH:16]1>CC(C)=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][N:11]([CH3:12])[CH3:13])[cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:9][CH2:10][N:11]([CH3:12])[CH3:13].[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:14][cH:15][cH:16]1>CC(C)=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][N:11]([CH3:12])[CH3:13])[cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_7ddfc751cecf830767aedf4a",
"reactionHash": "a17754eac3bde665c012d162871b227cb842fdf0e397572331fc9c95187d1420"
},
"children": [
{
"id": "7382",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_2f8d3ee7517e7ddeb1269628",
"parentId": "7381",
"isLeaf": true,
"molecule": {
"id": "sa_2f8d3ee7517e7ddeb1269628",
"inchikey": "WQMAANNAZKNUDL-UHFFFAOYSA-N",
"smiles": "CN(C)CCCl"
},
"smiles": "CN(C)CCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7383",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_1e3f89f73e24cdddaf703170",
"parentId": "7381",
"isLeaf": false,
"molecule": {
"id": "sa_1e3f89f73e24cdddaf703170",
"inchikey": "YXOGDBMOFMQLEU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cccc(O)c1"
},
"smiles": "CCC(=O)c1cccc(O)c1",
"reactionStepId": "sa_09e44b816aee053ddeb0eddd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080306036A1;0235;641309\",\"rsmi\":\"C[O:8][c:7]1[cH:6][c:5]([C:3]([CH2:2][CH3:1])=[O:4])[cH:11][cH:10][cH:9]1>Cc1ccccc1.Cl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"C[O:8][c:7]1[cH:6][c:5]([C:3]([CH2:2][CH3:1])=[O:4])[cH:11][cH:10][cH:9]1>Cc1ccccc1.Cl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_09e44b816aee053ddeb0eddd",
"reactionHash": "83cd6149f35172948411521349d555977f8a58091300fff2a03c4c7d7ecf9564"
},
"children": [
{
"id": "7384",
"routeId": "sa_74eda7fb0bdfb3e823fe533b",
"moleculeId": "sa_7103e000de068d7bfc76c4e8",
"parentId": "7383",
"isLeaf": true,
"molecule": {
"id": "sa_7103e000de068d7bfc76c4e8",
"inchikey": "LPDJHUUWTGXTCU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cccc(OC)c1"
},
"smiles": "CCC(=O)c1cccc(OC)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}