Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F
InChiKey
JBSLAQWGJAPHOS-UHFFFAOYSA-N
Route Signature
fe42bf33550827e71bf6890faf5eb6b3ff3df34a31255328eaa7548cb2de2052
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0660a4d673d8275bc76671c5",
"signature": "fe42bf33550827e71bf6890faf5eb6b3ff3df34a31255328eaa7548cb2de2052",
"contentHash": "d0c0391d161e9a64acea61f41d453033c7300f038094011b242507f769525e54",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_756217b716a9e4c7245e6431",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-03574",
"moleculeId": "sa_b6512d91139cd07f6f7c1a8d",
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_b6512d91139cd07f6f7c1a8d",
"inchikey": "JBSLAQWGJAPHOS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11044",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_b6512d91139cd07f6f7c1a8d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b6512d91139cd07f6f7c1a8d",
"inchikey": "JBSLAQWGJAPHOS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F"
},
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F",
"reactionStepId": "sa_fec01163013f3e4bf90376ab",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05889026;;437123\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[O:10][CH2:11]2)[cH:27][cH:28]1.[NH:12]1[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>CO>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]([OH:10])[CH2:11][N:12]2[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]3[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[O:10][CH2:11]2)[cH:27][cH:28]1.[NH:12]1[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>CO>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]([OH:10])[CH2:11][N:12]2[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]3[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_fec01163013f3e4bf90376ab",
"reactionHash": "e08ca584dfbac40fd25f3279e7ac42f97299fa60c78f68dd88523203144a6cf6"
},
"children": [
{
"id": "11045",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_78818f9853ae5c647d8e7b92",
"parentId": "11044",
"isLeaf": false,
"molecule": {
"id": "sa_78818f9853ae5c647d8e7b92",
"inchikey": "DGNFSJPAWJLVOH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CC2(O)CCNCC2)cc1"
},
"smiles": "Cc1ccc(CC2(O)CCNCC2)cc1",
"reactionStepId": "sa_2bb8859d0fc31b28e72af269",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05889026;;437085\",\"rsmi\":\"CCOC(=O)[N:11]1[CH2:10][CH2:9][C:7]([CH2:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)([OH:8])[CH2:13][CH2:12]1>CCO.O.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7]2([OH:8])[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"CCOC(=O)[N:11]1[CH2:10][CH2:9][C:7]([CH2:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)([OH:8])[CH2:13][CH2:12]1>CCO.O.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7]2([OH:8])[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_2bb8859d0fc31b28e72af269",
"reactionHash": "7bf7580dd8fc386879994ec86950b7baad673238ee849ab0b58a64ee99079757"
},
"children": [
{
"id": "11046",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_8e7b0101e63e9b7d0e253a17",
"parentId": "11045",
"isLeaf": false,
"molecule": {
"id": "sa_8e7b0101e63e9b7d0e253a17",
"inchikey": "FCBJZNUGODLRKF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(O)(Cc2ccc(C)cc2)CC1"
},
"smiles": "CCOC(=O)N1CCC(O)(Cc2ccc(C)cc2)CC1",
"reactionStepId": "sa_fb13287c7087a3fc295ac92e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05889026;;437083\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:19][CH2:20]1>CCOCC.Cl.O.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:19][CH2:20]1>CCOCC.Cl.O.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"reactionStep": {
"id": "sa_fb13287c7087a3fc295ac92e",
"reactionHash": "a407258fc680806f77dbfe97ec9630470d3056b97537cd08bf6349701cf753c9"
},
"children": [
{
"id": "11047",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_41e09da0cac106cfe2daf2bf",
"parentId": "11046",
"isLeaf": true,
"molecule": {
"id": "sa_41e09da0cac106cfe2daf2bf",
"inchikey": "LUBGFMZTGFXIIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(=O)CC1"
},
"smiles": "CCOC(=O)N1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11048",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_5a2643419f9f10e194c803fc",
"parentId": "11046",
"isLeaf": true,
"molecule": {
"id": "sa_5a2643419f9f10e194c803fc",
"inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CBr)cc1"
},
"smiles": "Cc1ccc(CBr)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "11049",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_9c3dadcc921d77475f977582",
"parentId": "11044",
"isLeaf": false,
"molecule": {
"id": "sa_9c3dadcc921d77475f977582",
"inchikey": "JCMBRTFWTAPZNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC2CO2)cc1F"
},
"smiles": "COc1ccc(CC2CO2)cc1F",
"reactionStepId": "sa_3b8f3d803c86270ffecebe78",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05889026;;437124\",\"rsmi\":\"O=C(O[OH:11])c1cccc(Cl)c1.[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]=[CH2:10])[cH:12][cH:13]1>ClCCl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[CH2:10][O:11]2)[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=C(O[OH:11])c1cccc(Cl)c1.[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]=[CH2:10])[cH:12][cH:13]1>ClCCl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[CH2:10][O:11]2)[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_3b8f3d803c86270ffecebe78",
"reactionHash": "ed2b816010d16c4ff446cfd25096fcadbe3778b1367db6bbfb362c5a3f75a083"
},
"children": [
{
"id": "11050",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_e9ac8485ff2ac8fbb9a8ac11",
"parentId": "11049",
"isLeaf": true,
"molecule": {
"id": "sa_e9ac8485ff2ac8fbb9a8ac11",
"inchikey": "DAPPOZGBOWCXOU-UHFFFAOYSA-N",
"smiles": "C=CCc1ccc(OC)c(F)c1"
},
"smiles": "C=CCc1ccc(OC)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11051",
"routeId": "sa_0660a4d673d8275bc76671c5",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "11049",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}