Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(OCCC(=O)NCc2ccccc2)cc(C)c1[SiH](C(C)C)C(C)C
InChiKey
BYEPRGRCVAAZNA-UHFFFAOYSA-N
Route Signature
bc4acf34e7ead7f54396332aa5b54566eaef80e24894150ecc2c0d11203d7315
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ak102g37qddr9a403gj",
"signature": "bc4acf34e7ead7f54396332aa5b54566eaef80e24894150ecc2c0d11203d7315",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ak102g27qddhndvvbcu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01052",
"moleculeId": "zlsqgjcsp58knvwzwoz2upcs",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zlsqgjcsp58knvwzwoz2upcs",
"inchikey": "BYEPRGRCVAAZNA-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCC(=O)NCc2ccccc2)cc(C)c1[SiH](C(C)C)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ak202g47qddvbhb3tz0",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "zlsqgjcsp58knvwzwoz2upcs",
"parentId": null,
"reactionStepId": "bcftjg20c7xa2cz3sva349j0",
"isLeaf": false,
"molecule": {
"id": "zlsqgjcsp58knvwzwoz2upcs",
"inchikey": "BYEPRGRCVAAZNA-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCC(=O)NCc2ccccc2)cc(C)c1[SiH](C(C)C)C(C)C"
},
"reactionStep": {
"id": "bcftjg20c7xa2cz3sva349j0",
"reactionHash": "89ae8ed69b2053a9d6e1cac153ea35e34575bb290e55b377584397cca2764bcc",
"template": null,
"metadata": "{\"ID\":\"US20090035215A1;0465;662545\",\"rsmi\":\"O[C:8]([CH2:7][CH2:6][O:5][c:4]1[cH:3][c:2]([CH3:1])[c:21]([SiH:22]([CH:23]([CH3:24])[CH3:25])[CH:26]([CH3:27])[CH3:28])[c:19]([CH3:20])[cH:18]1)=[O:9].[NH2:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCN=C=NCCCN(C)C.Cl.ClCCl>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][C:8](=[O:9])[NH:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([CH3:20])[c:21]1[SiH:22]([CH:23]([CH3:24])[CH3:25])[CH:26]([CH3:27])[CH3:28]\"}"
},
"children": [
{
"id": "cmisc0ak202g57qddbd93nkkn",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "ete9ejdgqw8mgwfuxpsw5xrn",
"parentId": "cmisc0ak202g47qddvbhb3tz0",
"reactionStepId": "z4ngo0mtg7zlgpg7uhkf76jr",
"isLeaf": false,
"molecule": {
"id": "ete9ejdgqw8mgwfuxpsw5xrn",
"inchikey": "DPAZURCMXIBPTA-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCC(=O)O)cc(C)c1[SiH](C(C)C)C(C)C"
},
"reactionStep": {
"id": "z4ngo0mtg7zlgpg7uhkf76jr",
"reactionHash": "c21ec67eccce0ab72dc8ab23c5e6c84335821c249c669ab2279cd1012ec9f223",
"template": null,
"metadata": "{\"ID\":\"US20090035215A1;0414;662542\",\"rsmi\":\"CC(C)=[O:9].[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][OH:10])[cH:11][c:12]([CH3:13])[c:14]1[SiH:15]([CH:16]([CH3:17])[CH3:18])[CH:19]([CH3:20])[CH3:21]>CC(C)=O.O=S(=O)(O)O.O=[Cr](=O)=O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][C:8](=[O:9])[OH:10])[cH:11][c:12]([CH3:13])[c:14]1[SiH:15]([CH:16]([CH3:17])[CH3:18])[CH:19]([CH3:20])[CH3:21]\"}"
},
"children": [
{
"id": "cmisc0ak202g77qddqqg0x8dc",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc0ak202g57qddbd93nkkn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ak202g87qddiryvqgsn",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "s6d5vwbb2ihjlfhipfrt886b",
"parentId": "cmisc0ak202g57qddbd93nkkn",
"reactionStepId": "rlrb5eshq55koxkmgraxq0tm",
"isLeaf": false,
"molecule": {
"id": "s6d5vwbb2ihjlfhipfrt886b",
"inchikey": "JILDSCLTKFJDIZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCO)cc(C)c1[SiH](C(C)C)C(C)C"
},
"reactionStep": {
"id": "rlrb5eshq55koxkmgraxq0tm",
"reactionHash": "4e2cf551f0a4acbc47d764e7267dad6ba5d4dd8a7e2bd2431e1b60cea13317f5",
"template": null,
"metadata": "{\"ID\":\"US20090035215A1;0392;662540\",\"rsmi\":\"C1CCC([O:9][CH2:8][CH2:7][CH2:6][O:5][c:4]2[cH:3][c:2]([CH3:1])[c:13]([SiH:14]([CH:15]([CH3:16])[CH3:17])[CH:18]([CH3:19])[CH3:20])[c:11]([CH3:12])[cH:10]2)OC1>CCO.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)O.[Na+].c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][OH:9])[cH:10][c:11]([CH3:12])[c:13]1[SiH:14]([CH:15]([CH3:16])[CH3:17])[CH:18]([CH3:19])[CH3:20]\"}"
},
"children": [
{
"id": "cmisc0ak202g97qdd4kmbzjup",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "qagyp56trysuuvpmfba9iefv",
"parentId": "cmisc0ak202g87qddiryvqgsn",
"reactionStepId": "fr3pxba2jl1jit41h0g9w77z",
"isLeaf": false,
"molecule": {
"id": "qagyp56trysuuvpmfba9iefv",
"inchikey": "MFLGAUOCPFTHKI-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCOC2CCCCO2)cc(C)c1[SiH](C(C)C)C(C)C"
},
"reactionStep": {
"id": "fr3pxba2jl1jit41h0g9w77z",
"reactionHash": "70c3d922a41cf6a51da288dc8a39f8b98c3fa0acb92a9b962de369f51e08160d",
"template": null,
"metadata": "{\"ID\":\"US20090035215A1;0368;662538\",\"rsmi\":\"Br[c:19]1[c:2]([CH3:1])[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][O:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][O:15]2)[cH:16][c:17]1[CH3:18].Cl[SiH:20]([CH:21]([CH3:22])[CH3:23])[CH:24]([CH3:25])[CH3:26]>C1CCOC1.CC(C)=O.O=C(O)O.O=C=O.[Li]CCCC.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][O:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][O:15]2)[cH:16][c:17]([CH3:18])[c:19]1[SiH:20]([CH:21]([CH3:22])[CH3:23])[CH:24]([CH3:25])[CH3:26]\"}"
},
"children": [
{
"id": "cmisc0ak202ga7qdd4vroaohi",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "fd4urm8sr9lwljwyw3ayjxrb",
"parentId": "cmisc0ak202g97qdd4kmbzjup",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fd4urm8sr9lwljwyw3ayjxrb",
"inchikey": "CGXYLRTYLIHXEE-UHFFFAOYSA-N",
"smiles": "CC(C)[SiH](Cl)C(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ak202gb7qddqjvzzlf7",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "y574vtt8jw52lu6w6lmthnon",
"parentId": "cmisc0ak202g97qdd4kmbzjup",
"reactionStepId": "wlbfydhsqvb2psecrffgvp0v",
"isLeaf": false,
"molecule": {
"id": "y574vtt8jw52lu6w6lmthnon",
"inchikey": "RDCXMFFIYJKVAX-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCOC2CCCCO2)cc(C)c1Br"
},
"reactionStep": {
"id": "wlbfydhsqvb2psecrffgvp0v",
"reactionHash": "4fe59616cab6dccdef0ac9caa0e787aac8d7355e8d776d00b754f6719895389d",
"template": null,
"metadata": "{\"ID\":\"US20090035215A1;0350;662536\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][O:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][O:15]1.[CH3:1][c:2]1[cH:3][c:4]([OH:5])[cH:16][c:17]([CH3:18])[c:19]1[Br:20]>CS(C)=O.ClCCl.O.[K+].O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][O:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][O:15]2)[cH:16][c:17]([CH3:18])[c:19]1[Br:20]\"}"
},
"children": [
{
"id": "cmisc0ak302gc7qddq41bmxx5",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "nncsj0bc2s1xw4hgym0wgck2",
"parentId": "cmisc0ak202gb7qddqjvzzlf7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nncsj0bc2s1xw4hgym0wgck2",
"inchikey": "HJNHUFQGDJLQRS-UHFFFAOYSA-N",
"smiles": "BrCCCOC1CCCCO1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ak302gd7qdd0ss8so4u",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "pnvyazwsaidjkyo2741ignk8",
"parentId": "cmisc0ak202gb7qddqjvzzlf7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "WMUWDPLTTLJNPE-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(C)c1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0ak202g67qddbzy91ue4",
"routeId": "cmisc0ak102g37qddr9a403gj",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc0ak202g47qddvbhb3tz0",
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"isLeaf": true,
"molecule": {
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"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}