Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O
InChiKey
XDMFBJUSPTVFMI-UHFFFAOYSA-N
Route Signature
c0a4092129404cf99fb183eb4bf2f15ef2fc64fc55e451f3362974ae40c2e81d
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1t00wnxvdds2rums2n",
"signature": "c0a4092129404cf99fb183eb4bf2f15ef2fc64fc55e451f3362974ae40c2e81d",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt1t00wmxvddv40vnben",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-077/190",
"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "p3cd9lxcsviioawqm0su4zti",
"inchikey": "XDMFBJUSPTVFMI-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1u00woxvdds619d1ls",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"parentId": null,
"reactionStepId": "m4ctjlehsjl29mmwe70b8l3s",
"isLeaf": false,
"molecule": {
"id": "p3cd9lxcsviioawqm0su4zti",
"inchikey": "XDMFBJUSPTVFMI-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O"
},
"reactionStep": {
"id": "m4ctjlehsjl29mmwe70b8l3s",
"reactionHash": "16d97132e5588fd3be2114731f07660b6d083907bf0aa2cdd6ade162e6071111",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1u00wpxvddkhu5bf4f",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "u8li37orws2id005w9pcnz7p",
"parentId": "cmisbzt1u00woxvdds619d1ls",
"reactionStepId": "ayxmoozvwztlcp3lueoi54tl",
"isLeaf": false,
"molecule": {
"id": "u8li37orws2id005w9pcnz7p",
"inchikey": "GVAMYWLSZIALSP-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Nc1cnc(Br)cc1NC(C)(C)COC(C)=O"
},
"reactionStep": {
"id": "ayxmoozvwztlcp3lueoi54tl",
"reactionHash": "bc56f6e03287f219d5d440ad0a33395579c348e0397fe201f0eb4509e56df617",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1v00wqxvddfr15o0mu",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "re2pcvmfdtwwuu3s9bkk8rvp",
"parentId": "cmisbzt1u00wpxvddkhu5bf4f",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "re2pcvmfdtwwuu3s9bkk8rvp",
"inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1v00wrxvddjewz97jp",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "s35bf952ex8kcy3goxoll9gb",
"parentId": "cmisbzt1u00wpxvddkhu5bf4f",
"reactionStepId": "tmsww4xtbpzizbxyggu9xake",
"isLeaf": false,
"molecule": {
"id": "s35bf952ex8kcy3goxoll9gb",
"inchikey": "LXVALBGUYDEBSA-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N"
},
"reactionStep": {
"id": "tmsww4xtbpzizbxyggu9xake",
"reactionHash": "559c6c092944badc648650517c9bd0884d592ee5a005d49d78ea6441150e0aaa",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1v00wsxvddcc0e5zpy",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "gccpu41qh1v5y1xutc91tujc",
"parentId": "cmisbzt1v00wrxvddjewz97jp",
"reactionStepId": "jr8zkqtw9146yrjbp1nxiv36",
"isLeaf": false,
"molecule": {
"id": "gccpu41qh1v5y1xutc91tujc",
"inchikey": "GEMOKQBMHIRYRJ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "jr8zkqtw9146yrjbp1nxiv36",
"reactionHash": "c7609375e6e2667ac1ddeba9a2148ead249e2749c1d624634c1273258b45bbde",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1v00wtxvdd2addniy4",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisbzt1v00wsxvddcc0e5zpy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1v00wuxvddff4axp5u",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "lt7xcy68mwqinnkkcb4wmgdd",
"parentId": "cmisbzt1v00wsxvddcc0e5zpy",
"reactionStepId": "fv1pze9qqaze6dmu4m3c0y02",
"isLeaf": false,
"molecule": {
"id": "lt7xcy68mwqinnkkcb4wmgdd",
"inchikey": "KLULTPVBMPCMTM-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "fv1pze9qqaze6dmu4m3c0y02",
"reactionHash": "c1150f48d7c296be1badb3d593877cac37af6bd517a0bb8eda8c203b41829eb6",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1v00wvxvddn2lzrmyd",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "o7xv62ckbsj2jxgleh27gzks",
"parentId": "cmisbzt1v00wuxvddff4axp5u",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "o7xv62ckbsj2jxgleh27gzks",
"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1v00wwxvdd77yzk6nr",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "slounw2q657q2cyz8aouemui",
"parentId": "cmisbzt1v00wuxvddff4axp5u",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "slounw2q657q2cyz8aouemui",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}