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
e21dd8bef123066b5ee38dfe91e9752807b6201bb23f1186c940c3dbd6db3ad9
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_283952f07d07a0cbff5d5447",
"signature": "e21dd8bef123066b5ee38dfe91e9752807b6201bb23f1186c940c3dbd6db3ad9",
"contentHash": "f3f251cb74e71a8df55ce8a1f4f939466cc81209f6a2d2c386ec3e3140bf7868",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_3556be3d39ee73fc2d1847a7",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05797",
"moleculeId": "sa_3c4c4da434504123eba41c2d",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_3c4c4da434504123eba41c2d",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2871",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_3c4c4da434504123eba41c2d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3c4c4da434504123eba41c2d",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21",
"reactionStepId": "sa_4b3fdf316159fad20a1cf913",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_4b3fdf316159fad20a1cf913",
"reactionHash": "6edbb51c58395f83d5a6ee6e1de1c9f11323f2476061b3c5a3e2c65168ed5b4d"
},
"children": [
{
"id": "2872",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_d4f43a2b7bddbf4d05b9fa70",
"parentId": "2871",
"isLeaf": false,
"molecule": {
"id": "sa_d4f43a2b7bddbf4d05b9fa70",
"inchikey": "DYDNPESBYVVLBO-UHFFFAOYSA-N",
"smiles": "OC=Nc1ccccc1"
},
"smiles": "O=CNc1ccccc1",
"reactionStepId": "sa_e0984e117a538f156ec2a76b",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_e0984e117a538f156ec2a76b",
"reactionHash": "9ad1c9f7eca74bee1d0c4f34b28cb3ef09d8876506ceaaa625c5ab9b519dcb8d"
},
"children": [
{
"id": "2873",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_3bff5ea8042027b95a7e61c6",
"parentId": "2872",
"isLeaf": true,
"molecule": {
"id": "sa_3bff5ea8042027b95a7e61c6",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2874",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_257ba819b453f9a0e7fa3c07",
"parentId": "2872",
"isLeaf": true,
"molecule": {
"id": "sa_257ba819b453f9a0e7fa3c07",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"smiles": "Nc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2875",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_7b474cd275daf23bfa260e38",
"parentId": "2871",
"isLeaf": false,
"molecule": {
"id": "sa_7b474cd275daf23bfa260e38",
"inchikey": "HWMJNDVUIMQFEW-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)nc(Cl)nc21"
},
"smiles": "Cn1cnc2c(Cl)nc(Cl)nc21",
"reactionStepId": "sa_5ddcc6c4e8270e5e91aeda25",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_5ddcc6c4e8270e5e91aeda25",
"reactionHash": "3a482fe7a66737700bf9bdb7c5e5e7d2c4296640d641f512dddb0d53f669cc58"
},
"children": [
{
"id": "2876",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "2875",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2877",
"routeId": "sa_283952f07d07a0cbff5d5447",
"moleculeId": "sa_e1d68081d0a09a8011fac26b",
"parentId": "2875",
"isLeaf": true,
"molecule": {
"id": "sa_e1d68081d0a09a8011fac26b",
"inchikey": "RMFWVOLULURGJI-UHFFFAOYSA-N",
"smiles": "Clc1nc2ncnc-2c(Cl)[nH]1"
},
"smiles": "Clc1nc(Cl)c2[nH]cnc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}