Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12
InChiKey
JRJWCWNKRXBJCH-UHFFFAOYSA-N
Route Signature
9157b4605cb53f137a895656f2e41649bb7dc20b0f2c2aa4654c29e198ca3867
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_53168587038f5b5a3b8dcbaa",
"signature": "9157b4605cb53f137a895656f2e41649bb7dc20b0f2c2aa4654c29e198ca3867",
"contentHash": "3b290f2e66d5a2ddafd5872ebc125abf35f2b30a2c61aa0f0a9f1310a2c09fec",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_4c84551ee9a3f2e7ddeb1252",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08255",
"moleculeId": "sa_a3d6fab65dddd7b1e3458407",
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a3d6fab65dddd7b1e3458407",
"inchikey": "JRJWCWNKRXBJCH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8523",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_a3d6fab65dddd7b1e3458407",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a3d6fab65dddd7b1e3458407",
"inchikey": "JRJWCWNKRXBJCH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"smiles": "CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12",
"reactionStepId": "sa_6e608d732f096522e4a1e9b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239893A1;0516;1744671\",\"rsmi\":\"Br[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][n:6]([CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12\"},\"mapped_reaction_smiles\":\"Br[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][n:6]([CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[c:15]2[cH:16][cH:17][c:18]([NH:19][C:20](=[O:21])[CH:22]3[CH2:23][CH2:24][C:25]([F:26])([F:27])[CH2:28]3)[cH:29][c:30]12\"}",
"reactionStep": {
"id": "sa_6e608d732f096522e4a1e9b7",
"reactionHash": "1f5562607db8d77e30cdded921ce983f6b0be4d43383492fa7c1a2b9b2148e7b"
},
"children": [
{
"id": "8524",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_b050ad2816ce9056bc19cbb6",
"parentId": "8523",
"isLeaf": true,
"molecule": {
"id": "sa_b050ad2816ce9056bc19cbb6",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"smiles": "CC(C)(C)OC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8525",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_f0e87c79c06edcd9a53ab05b",
"parentId": "8523",
"isLeaf": false,
"molecule": {
"id": "sa_f0e87c79c06edcd9a53ab05b",
"inchikey": "VZFHNFANXHWDLC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1c[nH]c2ccc(NC(=O)C3CCC(F)(F)C3)cc12"
},
"smiles": "CC(=O)c1c[nH]c2ccc(NC(=O)C3CCC(F)(F)C3)cc12",
"reactionStepId": "sa_e18f7bfefc88469e29f6f3d3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239893A1;0515;1744670\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12>CC[Al+]CC.ClCCl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12>CC[Al+]CC.ClCCl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH:14]3[CH2:15][CH2:16][C:17]([F:18])([F:19])[CH2:20]3)[cH:21][c:22]12\"}",
"reactionStep": {
"id": "sa_e18f7bfefc88469e29f6f3d3",
"reactionHash": "b579e8e2f2adfbd81da245f013d96073ecf3b691fbd3e63e4b98b6fee9a049b8"
},
"children": [
{
"id": "8526",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_5c1d5bcb29cfe7c05d0b1a70",
"parentId": "8525",
"isLeaf": false,
"molecule": {
"id": "sa_5c1d5bcb29cfe7c05d0b1a70",
"inchikey": "FOSDTNCRLHPBCI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2[nH]ccc2c1)C1CCC(F)(F)C1"
},
"smiles": "O=C(Nc1ccc2[nH]ccc2c1)C1CCC(F)(F)C1",
"reactionStepId": "sa_b4b497590b838b57482b49f0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239893A1;0514;1744669\",\"rsmi\":\"O[C:2](=[O:1])[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1)[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1.[NH2:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]2[nH:8][cH:9][cH:10][c:11]2[cH:12]1)[CH:13]1[CH2:14][CH2:15][C:16]([F:17])([F:18])[CH2:19]1\"}",
"reactionStep": {
"id": "sa_b4b497590b838b57482b49f0",
"reactionHash": "dcb90666686fcf53b3cc77d784bfb67f8b897ad9fc62830ff90478932a2585bc"
},
"children": [
{
"id": "8527",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_b73e4734f6ccf51fd0f84122",
"parentId": "8526",
"isLeaf": true,
"molecule": {
"id": "sa_b73e4734f6ccf51fd0f84122",
"inchikey": "DXLZFZGHXIZHFB-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC(F)(F)C1"
},
"smiles": "O=C(O)C1CCC(F)(F)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8528",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_27e16477112c17f34402f679",
"parentId": "8526",
"isLeaf": true,
"molecule": {
"id": "sa_27e16477112c17f34402f679",
"inchikey": "ZCBIFHNDZBSCEP-UHFFFAOYSA-N",
"smiles": "Nc1ccc2[nH]ccc2c1"
},
"smiles": "Nc1ccc2[nH]ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8529",
"routeId": "sa_53168587038f5b5a3b8dcbaa",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "8525",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}