Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1
InChiKey
IDECGFYHPDNICJ-UHFFFAOYSA-N
Route Signature
61be309e788159751bc86b5cf2d323cbf9fc8492c5f473e7e3cb9f19f1ff0eb3
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5j01bxxvdddtp2z40t",
"signature": "61be309e788159751bc86b5cf2d323cbf9fc8492c5f473e7e3cb9f19f1ff0eb3",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt5j01bwxvddy4a5xpu2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-114/190",
"moleculeId": "wg65surx0hgl6a5pct68qiom",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wg65surx0hgl6a5pct68qiom",
"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5k01byxvdd4lowbbks",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "wg65surx0hgl6a5pct68qiom",
"parentId": null,
"reactionStepId": "fuopcyucqvxfwlk9jfribp0s",
"isLeaf": false,
"molecule": {
"id": "wg65surx0hgl6a5pct68qiom",
"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "fuopcyucqvxfwlk9jfribp0s",
"reactionHash": "16956ab5942e967c2e127f0d8d7f83631aa7c99ad2bcd7e7ac3b05422d7b9a52",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5k01bzxvdd4v4ekmt4",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "j0qswttv1f0y3rf4qbh70noq",
"parentId": "cmisbzt5k01byxvdd4lowbbks",
"reactionStepId": "rkbg8il9j22pce6i2uqxjtek",
"isLeaf": false,
"molecule": {
"id": "j0qswttv1f0y3rf4qbh70noq",
"inchikey": "RXVHUYNYGWOMSW-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1(O)c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "rkbg8il9j22pce6i2uqxjtek",
"reactionHash": "480d1104e5b0cd8bab815cf025c27ae3ad4e1c8986066fde898391d783f2d17a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5k01c0xvddj8io7ts1",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzt5k01bzxvdd4v4ekmt4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5l01c1xvdd2erf82m4",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "ghi7dpmf3vg8cav2znef27kx",
"parentId": "cmisbzt5k01bzxvdd4v4ekmt4",
"reactionStepId": "jemygzxuhh3e6dq96qhyyski",
"isLeaf": false,
"molecule": {
"id": "ghi7dpmf3vg8cav2znef27kx",
"inchikey": "HRLNMLDVAUZWGX-UHFFFAOYSA-N",
"smiles": "Clc1ccc(C2=CCCCc3sc(-c4ccncc4)cc32)cc1"
},
"reactionStep": {
"id": "jemygzxuhh3e6dq96qhyyski",
"reactionHash": "2a96d4991fd7e7e77517440ae96501d91df98df932f24d48210b50ca9097380c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5l01c3xvddliawhfri",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "xpe1ngu1dguka5ajdhzc7ww2",
"parentId": "cmisbzt5l01c1xvdd2erf82m4",
"reactionStepId": "vkttqb4yh1ci8rav2nb7y3zs",
"isLeaf": false,
"molecule": {
"id": "xpe1ngu1dguka5ajdhzc7ww2",
"inchikey": "JHDJPIZUGCCUMC-UHFFFAOYSA-N",
"smiles": "OC1(c2ccc(Cl)cc2)CCCCc2sc(-c3ccncc3)cc21"
},
"reactionStep": {
"id": "vkttqb4yh1ci8rav2nb7y3zs",
"reactionHash": "cabb3cfae94c5ad7b77e052e785c6f1009715c39dbc9c9704775265a05df8410",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5l01c4xvddml0p0u5x",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisbzt5l01c3xvddliawhfri",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5l01c5xvddgqdul5s8",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "tqh4n4ksxrw7skfnmvsimete",
"parentId": "cmisbzt5l01c3xvddliawhfri",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tqh4n4ksxrw7skfnmvsimete",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5l01c6xvddx4grak2v",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "c1c8xivcfuxoqcio8dfdd1mi",
"parentId": "cmisbzt5l01c3xvddliawhfri",
"reactionStepId": "tbxr55so43uxjqet6f0m4xvn",
"isLeaf": false,
"molecule": {
"id": "c1c8xivcfuxoqcio8dfdd1mi",
"inchikey": "GTDAABRRCXCHCL-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sc(-c3ccncc3)cc21"
},
"reactionStep": {
"id": "tbxr55so43uxjqet6f0m4xvn",
"reactionHash": "fb202889e0c4a7ea3a7353f6eced0b54e1260af981fd3d3f02ecab2882b3aa19",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5l01c8xvdddlcn7mhv",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "yzkg6ryrdm5ii2bubobgihct",
"parentId": "cmisbzt5l01c6xvddx4grak2v",
"reactionStepId": "u0p1isxufiapye0gm3q30xja",
"isLeaf": false,
"molecule": {
"id": "yzkg6ryrdm5ii2bubobgihct",
"inchikey": "ICCYCKXPHKRPEA-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sc(Br)cc21"
},
"reactionStep": {
"id": "u0p1isxufiapye0gm3q30xja",
"reactionHash": "726e7658bee1467ec4e658d04a9b8318c5813e6ea156642290387365fe15ecdb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5m01caxvdde2dsa3te",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzt5l01c8xvdddlcn7mhv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5m01cbxvddjhfv00d8",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "irt3iujor3w5rxk6khho23cc",
"parentId": "cmisbzt5l01c8xvdddlcn7mhv",
"reactionStepId": "dn0h6s99hcwsqjpt1mb7s685",
"isLeaf": false,
"molecule": {
"id": "irt3iujor3w5rxk6khho23cc",
"inchikey": "VJXXPASWWIYOEK-UHFFFAOYSA-N",
"smiles": "O=C1CCCCc2sccc21"
},
"reactionStep": {
"id": "dn0h6s99hcwsqjpt1mb7s685",
"reactionHash": "faf60387affdba1c5bf2accf6cb415c593982d98e3c3bedf97c25cbe9e5025f4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5m01ccxvdd6nbh373n",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "g74qgwxfoyvraermsgznnf1j",
"parentId": "cmisbzt5m01cbxvddjhfv00d8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g74qgwxfoyvraermsgznnf1j",
"inchikey": "OQFTZRHAQGXEQU-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCc1cccs1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt5m01c9xvddqfn4ci6r",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "yzqcwacz4oadyowszm49aipc",
"parentId": "cmisbzt5l01c6xvddx4grak2v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yzqcwacz4oadyowszm49aipc",
"inchikey": "QLULGIRFKAWHOJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccncc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5l01c7xvddovqhvt7j",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "poivjj49fxkwtsaqci9jt6pm",
"parentId": "cmisbzt5l01c3xvddliawhfri",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "poivjj49fxkwtsaqci9jt6pm",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-M",
"smiles": "[Cl-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt5l01c2xvdd8mywoq3n",
"routeId": "cmisbzt5j01bxxvdddtp2z40t",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt5k01bzxvdd4v4ekmt4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}