Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21
InChiKey
DBTWDYPKBBODMU-UHFFFAOYSA-N
Route Signature
06c4d62c4dbaf55c9353f9ad45f59ecbe8a7aa60a3809253afb93d22f9426e61
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwp1003lzfdd5t6xtp9z",
"signature": "06c4d62c4dbaf55c9353f9ad45f59ecbe8a7aa60a3809253afb93d22f9426e61",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwp1003kzfdd0225binl",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-05797",
"moleculeId": "h2357xpsm37dr7grz5lqdhd1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "h2357xpsm37dr7grz5lqdhd1",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwp1003mzfddkgnmazo8",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "h2357xpsm37dr7grz5lqdhd1",
"parentId": null,
"reactionStepId": "s31fptkv6y9q41ltrs5k2tfn",
"isLeaf": false,
"molecule": {
"id": "h2357xpsm37dr7grz5lqdhd1",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"reactionStep": {
"id": "s31fptkv6y9q41ltrs5k2tfn",
"reactionHash": "6edbb51c58395f83d5a6ee6e1de1c9f11323f2476061b3c5a3e2c65168ed5b4d",
"template": null,
"metadata": "{\"ID\":\"US20100105705A1;0188;869137\",\"rsmi\":\"Cl[c:6]1[c:5]2[n:4][cH:3][n:2]([CH3:1])[c:18]2[n:17][c:15]([Cl:16])[n:14]1.O=C[NH:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([NH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][cH:13]3)[n:14][c:15]([Cl:16])[n:17][c:18]12\"}"
},
"children": [
{
"id": "cmisbzwp2003nzfddo77d19f5",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "uzoybq45iawy3fotccnlk956",
"parentId": "cmisbzwp1003mzfddkgnmazo8",
"reactionStepId": "b7rq5qdpobti3wygnl7gwk6i",
"isLeaf": false,
"molecule": {
"id": "uzoybq45iawy3fotccnlk956",
"inchikey": "HWMJNDVUIMQFEW-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)nc(Cl)nc21"
},
"reactionStep": {
"id": "b7rq5qdpobti3wygnl7gwk6i",
"reactionHash": "3a482fe7a66737700bf9bdb7c5e5e7d2c4296640d641f512dddb0d53f669cc58",
"template": null,
"metadata": "{\"ID\":\"US20100105705A1;0176;869131\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][n:4][c:5]2[n:11][c:9]([Cl:10])[n:8][c:6]([Cl:7])[c:12]12>C1CCOC1.O.[HH].[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([Cl:7])[n:8][c:9]([Cl:10])[n:11][c:12]12\"}"
},
"children": [
{
"id": "cmisbzwp2003pzfddbmlq1bk7",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzwp2003nzfddo77d19f5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwp2003qzfddar8zv5xm",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "otz4mtkdmvkwaqci1ezov9yh",
"parentId": "cmisbzwp2003nzfddo77d19f5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "otz4mtkdmvkwaqci1ezov9yh",
"inchikey": "RMFWVOLULURGJI-UHFFFAOYSA-N",
"smiles": "Clc1nc2ncnc-2c(Cl)[nH]1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwp2003ozfddhkklwd51",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "ql4vytoakun9owvm8luglghu",
"parentId": "cmisbzwp1003mzfddkgnmazo8",
"reactionStepId": "ywrmrne98j7fea9f3ou1rnaj",
"isLeaf": false,
"molecule": {
"id": "ql4vytoakun9owvm8luglghu",
"inchikey": "DYDNPESBYVVLBO-UHFFFAOYSA-N",
"smiles": "OC=Nc1ccccc1"
},
"reactionStep": {
"id": "ywrmrne98j7fea9f3ou1rnaj",
"reactionHash": "9ad1c9f7eca74bee1d0c4f34b28cb3ef09d8876506ceaaa625c5ab9b519dcb8d",
"template": null,
"metadata": "{\"ID\":\"US20100105705A1;0182;869134\",\"rsmi\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1\"}"
},
"children": [
{
"id": "cmisbzwp2003rzfddv4yhuvvs",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisbzwp2003ozfddhkklwd51",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwp2003szfddtfwg1f2o",
"routeId": "cmisbzwp1003lzfdd5t6xtp9z",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzwp2003ozfddhkklwd51",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}