Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cccc(OCCCN2CCCCC2)c1
InChiKey
YWNWNXRFIQGSQT-UHFFFAOYSA-N
Route Signature
4f7094d72e96381e3b60ec789d1185d3c005e9e39d8d70fe065a1a9561e4bd19
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_62542b78c71cdc786b023420",
"signature": "4f7094d72e96381e3b60ec789d1185d3c005e9e39d8d70fe065a1a9561e4bd19",
"contentHash": "96843add40e79333078339181df407979eec221a3bee96532fcbfd86d1997985",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_0b6dea9d1a057fd5cc94ec81",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04166",
"moleculeId": "sa_09ca1e302c0a7fac4ef7870e",
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_09ca1e302c0a7fac4ef7870e",
"inchikey": "YWNWNXRFIQGSQT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7167",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_09ca1e302c0a7fac4ef7870e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_09ca1e302c0a7fac4ef7870e",
"inchikey": "YWNWNXRFIQGSQT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1"
},
"smiles": "COC(=O)c1cccc(OCCCN2CCCCC2)c1",
"reactionStepId": "sa_c25e4399be670a8e15085bea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120321559A1;0147;1312081\",\"rsmi\":\"I[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20][cH:19][cH:18]1.[NH:12]1[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1>CCO.ClCCl.O=C(O)O.[Al].[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"I[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20][cH:19][cH:18]1.[NH:12]1[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1>CCO.ClCCl.O=C(O)O.[Al].[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_c25e4399be670a8e15085bea",
"reactionHash": "fd408030a25b59fb1e837248a05837a1cbf7b90462428d5ec5b16e8edccb788d"
},
"children": [
{
"id": "7168",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_60b03dbd902de8f42159b182",
"parentId": "7167",
"isLeaf": true,
"molecule": {
"id": "sa_60b03dbd902de8f42159b182",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"smiles": "C1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7169",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_5c8253e9277596aa8c95b5a1",
"parentId": "7167",
"isLeaf": false,
"molecule": {
"id": "sa_5c8253e9277596aa8c95b5a1",
"inchikey": "SRFKCOPVCWIKCC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCI)c1"
},
"smiles": "COC(=O)c1cccc(OCCCI)c1",
"reactionStepId": "sa_a14c4e0765e272be70daf919",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120321559A1;0146;1312080\",\"rsmi\":\"Cl[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14][cH:13]1.[IH:12]>CC(C)=O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][I:12])[cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:11][CH2:10][CH2:9][O:8][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14][cH:13]1.[IH:12]>CC(C)=O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][I:12])[cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_a14c4e0765e272be70daf919",
"reactionHash": "58a97cb72f17ab2cd469459631f4257667685cf6b92dc34ef79cbbfbee97a87d"
},
"children": [
{
"id": "7170",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_bc906e425e53d363266dfe60",
"parentId": "7169",
"isLeaf": true,
"molecule": {
"id": "sa_bc906e425e53d363266dfe60",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"smiles": "I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7171",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_a012f3f0e945ce1c678f2c71",
"parentId": "7169",
"isLeaf": false,
"molecule": {
"id": "sa_a012f3f0e945ce1c678f2c71",
"inchikey": "XPWXQARGVDLSKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(OCCCCl)c1"
},
"smiles": "COC(=O)c1cccc(OCCCCl)c1",
"reactionStepId": "sa_59b4bb305ec69bcf48a334fb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120321559A1;0145;1312079\",\"rsmi\":\"Br[CH2:9][CH2:10][CH2:11][Cl:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:13][cH:14][cH:15]1>CC(C)=O.CCOCC.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Cl:12])[cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:9][CH2:10][CH2:11][Cl:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:13][cH:14][cH:15]1>CC(C)=O.CCOCC.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Cl:12])[cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_59b4bb305ec69bcf48a334fb",
"reactionHash": "3dd720fc3cab835f86ccd7f6c7c921ff90ebf1ee1c4d5a66b8a47c3705a789d2"
},
"children": [
{
"id": "7172",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_7149fcf762422aa7fa1761c3",
"parentId": "7171",
"isLeaf": true,
"molecule": {
"id": "sa_7149fcf762422aa7fa1761c3",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"smiles": "ClCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7173",
"routeId": "sa_62542b78c71cdc786b023420",
"moleculeId": "sa_6c26a435a9cfdc7fe1a9228b",
"parentId": "7171",
"isLeaf": true,
"molecule": {
"id": "sa_6c26a435a9cfdc7fe1a9228b",
"inchikey": "YKUCHDXIBAQWSF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(O)c1"
},
"smiles": "COC(=O)c1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}