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 Content Hash
9c2b78e56ad306ef4428d720abde1c58c034760d07f57aa74066232d0f024b89
Route Signature
2ea10e2bf22778f1c27a1c9c9eaf11b55a757aa03c1fd43bbf82a6d208d27508
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvh00tf19ddlm3hplrc",
"signature": "2ea10e2bf22778f1c27a1c9c9eaf11b55a757aa03c1fd43bbf82a6d208d27508",
"contentHash": "9c2b78e56ad306ef4428d720abde1c58c034760d07f57aa74066232d0f024b89",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cty00iqa8ddf1wwxd0s",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05990",
"moleculeId": "qunna8nfbugqt7ueoeqsz9kp",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qunna8nfbugqt7ueoeqsz9kp",
"inchikey": "PJNUBDVVDZHKAS-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzvh00tg19ddwr0qmmvc",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "qunna8nfbugqt7ueoeqsz9kp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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]\"}",
"molecule": {
"id": "qunna8nfbugqt7ueoeqsz9kp",
"inchikey": "PJNUBDVVDZHKAS-UHFFFAOYSA-N",
"smiles": "O=Cc1c(Cl)cc(F)c(I)c1F"
},
"children": [
{
"id": "cmisbzzvh00th19dd4uavpv8g",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "xfv81mj80cl1oojhqjo0luvp",
"parentId": "cmisbzzvh00tg19ddwr0qmmvc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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]\"}",
"molecule": {
"id": "xfv81mj80cl1oojhqjo0luvp",
"inchikey": "BZXSJRHXQVDTGA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)c(C=O)c1F"
},
"children": [
{
"id": "cmisbzzvi00tj19ddcgm603rs",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzzvh00th19dd4uavpv8g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbzzvi00tk19dd4h0vw0pl",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "j6debv91c6gwlc1doayyr8s8",
"parentId": "cmisbzzvh00th19dd4uavpv8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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]\"}",
"molecule": {
"id": "j6debv91c6gwlc1doayyr8s8",
"inchikey": "ZYXXBQAFWNPMGX-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)c1c(F)cc(Cl)cc1F"
},
"children": [
{
"id": "cmisbzzvi00tl19ddrei0uz77",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "khf1p0a2xkn87anf0ki4e9wk",
"parentId": "cmisbzzvi00tk19dd4h0vw0pl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "khf1p0a2xkn87anf0ki4e9wk",
"inchikey": "IJOOHPMOJXWVHK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzvi00tm19ddn1lf7wpi",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "tzeci5ng8k2od2gttkpycqbd",
"parentId": "cmisbzzvi00tk19dd4h0vw0pl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tzeci5ng8k2od2gttkpycqbd",
"inchikey": "RFKBODCWHNDUTJ-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzvi00ti19ddatjrhw3i",
"routeId": "cmisbzzvh00tf19ddlm3hplrc",
"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
"parentId": "cmisbzzvh00tg19ddwr0qmmvc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koq0yufpgjqmr6nbcpntd95n",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"children": []
}
]
}
}