Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1
InChiKey
SNNXJTVWMPKCJE-UHFFFAOYSA-N
Route Signature
bfd78673c64b303c67f0e9f8a44db567ab9941634d0d5cf901a6e21956aea4cc
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fo6004yboddpfbjddcm",
"signature": "9521cfcf94d29eba3e523bb2810453b951f6c58ca59e8826881b46d6aa3c35e9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fo5004vbodd1u53yuls",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08342",
"moleculeId": "wuy9kteleeiz9o5q1pglpwbu",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wuy9kteleeiz9o5q1pglpwbu",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fo6004zboddr9x1zgdy",
"routeId": "cmisc0fo6004yboddpfbjddcm",
"moleculeId": "wuy9kteleeiz9o5q1pglpwbu",
"parentId": null,
"reactionStepId": "hnaetfco3du8algokuh6mj1t",
"isLeaf": false,
"molecule": {
"id": "wuy9kteleeiz9o5q1pglpwbu",
"inchikey": "SNNXJTVWMPKCJE-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)cn1"
},
"reactionStep": {
"id": "hnaetfco3du8algokuh6mj1t",
"reactionHash": "5014ee5cb2719ce673d09bf213dea259353397fee1dfc669a93aadfd61f7db31",
"template": null,
"metadata": "{\"ID\":\"US20080269267A1;0097;626676\",\"rsmi\":\"CC1(C)OB([c:6]2[cH:5][n:4]([CH:2]([CH3:1])[CH3:3])[n:23][cH:22]2)OC1(C)C.Cl[c:7]1[n:8][cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]2)[cH:21]1>O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][c:6](-[c:7]2[n:8][cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][c:15]([F:16])[c:17]([NH2:18])[cH:19][cH:20]3)[cH:21]2)[cH:22][n:23]1\"}"
},
"children": [
{
"id": "cmisc0fo60050bodd0l18fv52",
"routeId": "cmisc0fo6004yboddpfbjddcm",
"moleculeId": "a9xzennyj58edp2oajw3qxh2",
"parentId": "cmisc0fo6004zboddr9x1zgdy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a9xzennyj58edp2oajw3qxh2",
"inchikey": "OGYYMVGDKVJYSU-UHFFFAOYSA-N",
"smiles": "CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fo70051bodd23w06pk4",
"routeId": "cmisc0fo6004yboddpfbjddcm",
"moleculeId": "o86paplwegmgi3jjyqw9syls",
"parentId": "cmisc0fo6004zboddr9x1zgdy",
"reactionStepId": "muf4kfe7d3ypzhcu0i59pyym",
"isLeaf": false,
"molecule": {
"id": "o86paplwegmgi3jjyqw9syls",
"inchikey": "WEMOCHMQDCMPNK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccnc(Cl)c2)cc1F"
},
"reactionStep": {
"id": "muf4kfe7d3ypzhcu0i59pyym",
"reactionHash": "5589ab41042bc0381cf787bed1a439436a019e8b66235d0b74efd51707367aae",
"template": null,
"metadata": "{\"ID\":\"US20080269267A1;0082;626663\",\"rsmi\":\"Cl[c:8]1[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([OH:7])[cH:15][cH:16]1>CC(=O)N(C)C.CC(C)(C)O.[K+]>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([O:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0fo70052boddkyz26026",
"routeId": "cmisc0fo6004yboddpfbjddcm",
"moleculeId": "evsep3trnrozkpadbw0i9yz5",
"parentId": "cmisc0fo70051bodd23w06pk4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evsep3trnrozkpadbw0i9yz5",
"inchikey": "TYPVHTOETJVYIV-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fo70053bodd1u3ig3ad",
"routeId": "cmisc0fo6004yboddpfbjddcm",
"moleculeId": "xjfnsct2n8xt01hswgirlzy4",
"parentId": "cmisc0fo70051bodd23w06pk4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xjfnsct2n8xt01hswgirlzy4",
"inchikey": "MNPLTKHJEAFOCA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cc1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}