Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1c(Cl)cc(F)c(I)c1F
InChiKey
PJNUBDVVDZHKAS-UHFFFAOYSA-N
Route Signature
aa83ab6e20ed180f3b8e14df52afe93f35fb8f2aa31761232a22dd26da51abde
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4ccddf0926a32a9eff8a5c11",
"signature": "aa83ab6e20ed180f3b8e14df52afe93f35fb8f2aa31761232a22dd26da51abde",
"contentHash": "c5a3d93c329c9318fe49127cb482299d594428ffe816c706d503b23491fc552d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9b1ff9b8af0937b017793eb1",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05990",
"moleculeId": "sa_5cfe1f4650edc3233128bdd9",
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5cfe1f4650edc3233128bdd9",
"inchikey": "PJNUBDVVDZHKAS-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7884",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_5cfe1f4650edc3233128bdd9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5cfe1f4650edc3233128bdd9",
"inchikey": "PJNUBDVVDZHKAS-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F"
},
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F",
"reactionStepId": "sa_45cbf3e853e06ef3049912e8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080051596A1;0220;551688\",\"rsmi\":\"C[Si](C)(C)[c:6]1[c:4]([F:5])[c:3]([CH:2]=[O:1])[c:11]([Cl:12])[cH:10][c:8]1[F:9].Cl[I:7]>ClCCl>[O:1]=[CH:2][c:3]1[c:4]([F:5])[c:6]([I:7])[c:8]([F:9])[cH:10][c:11]1[Cl:12]\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[c:6]1[c:4]([F:5])[c:3]([CH:2]=[O:1])[c:11]([Cl:12])[cH:10][c:8]1[F:9].Cl[I:7]>ClCCl>[O:1]=[CH:2][c:3]1[c:4]([F:5])[c:6]([I:7])[c:8]([F:9])[cH:10][c:11]1[Cl:12]\"}",
"reactionStep": {
"id": "sa_45cbf3e853e06ef3049912e8",
"reactionHash": "ab2bfacb73b0bd26e64e89e61f106def45e4fde04274b1a42dda4e92fa5f88c6"
},
"children": [
{
"id": "7885",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_a7695fed6db062e75d1cfc9e",
"parentId": "7884",
"isLeaf": false,
"molecule": {
"id": "sa_a7695fed6db062e75d1cfc9e",
"inchikey": "BZXSJRHXQVDTGA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)c(C=O)c1F"
},
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)c(C=O)c1F",
"reactionStepId": "sa_3ef88f174a264780230b13ee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080051596A1;0219;551687\",\"rsmi\":\"CN(C)[CH:12]=[O:13].[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:14]1[F:15]>C1CCOC1.CC1CCCN(C)C1(C)C.[Li]>[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([CH:12]=[O:13])[c:14]1[F:15]\"},\"mapped_reaction_smiles\":\"CN(C)[CH:12]=[O:13].[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:14]1[F:15]>C1CCOC1.CC1CCCN(C)C1(C)C.[Li]>[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([CH:12]=[O:13])[c:14]1[F:15]\"}",
"reactionStep": {
"id": "sa_3ef88f174a264780230b13ee",
"reactionHash": "40161123dcf158d39c1ced1c6f7e46200f0771a57788d648ec922b3deec7ac91"
},
"children": [
{
"id": "7886",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "7885",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7887",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_d7d003f7e7dc2af583116306",
"parentId": "7885",
"isLeaf": false,
"molecule": {
"id": "sa_d7d003f7e7dc2af583116306",
"inchikey": "ZYXXBQAFWNPMGX-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)cc1F"
},
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)cc1F",
"reactionStepId": "sa_2cf925daa1d650b8b371a322",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080051596A1;0218;551686\",\"rsmi\":\"Cl[Si:2]([CH3:1])([CH3:3])[CH3:4].[cH:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:12]1[F:13]>C1CCOC1.CN(C)CCN(C)C.Cl.[Li]CCCC.N>[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:12]1[F:13]\"},\"mapped_reaction_smiles\":\"Cl[Si:2]([CH3:1])([CH3:3])[CH3:4].[cH:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:12]1[F:13]>C1CCOC1.CN(C)CCN(C)C.Cl.[Li]CCCC.N>[CH3:1][Si:2]([CH3:3])([CH3:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[cH:11][c:12]1[F:13]\"}",
"reactionStep": {
"id": "sa_2cf925daa1d650b8b371a322",
"reactionHash": "e50da3487a0f04d5805a5d929d2277a130ba3885294e7a73325d34affc9f1365"
},
"children": [
{
"id": "7888",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_18e937a8c3cd5979b8115c43",
"parentId": "7887",
"isLeaf": true,
"molecule": {
"id": "sa_18e937a8c3cd5979b8115c43",
"inchikey": "IJOOHPMOJXWVHK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)Cl"
},
"smiles": "C[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7889",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_3c970a5cedd23b590199b608",
"parentId": "7887",
"isLeaf": true,
"molecule": {
"id": "sa_3c970a5cedd23b590199b608",
"inchikey": "RFKBODCWHNDUTJ-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(Cl)c1"
},
"smiles": "Fc1cc(F)cc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7890",
"routeId": "sa_4ccddf0926a32a9eff8a5c11",
"moleculeId": "sa_854b03039f1645813f54d9cc",
"parentId": "7884",
"isLeaf": true,
"molecule": {
"id": "sa_854b03039f1645813f54d9cc",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"smiles": "ClI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}