Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12
InChiKey
GQFJKPKWWMZECU-UHFFFAOYSA-N
Route Content Hash
e857af89ac877b441bba7ac5227c01cfcbeb42e34e6fb3de86ee254b48b20c0f
Route Signature
9b885d97d19cd83f88630887d891cdc3f065e8dd77626cd1e9e5d79f5fe2b678
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09y000997qddb692x88g",
"signature": "9b885d97d19cd83f88630887d891cdc3f065e8dd77626cd1e9e5d79f5fe2b678",
"contentHash": "e857af89ac877b441bba7ac5227c01cfcbeb42e34e6fb3de86ee254b48b20c0f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xz00987qdd31uo0abp",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05827",
"moleculeId": "nnvc6uam7fgq23yizc8k8dir",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nnvc6uam7fgq23yizc8k8dir",
"inchikey": "GQFJKPKWWMZECU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09y0009a7qddpf6p8o53",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "nnvc6uam7fgq23yizc8k8dir",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110206607A1;0463;1097522\",\"rsmi\":\"F[c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12.[CH3:1][CH:2]([CH3:3])[OH:4]>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12\"}",
"molecule": {
"id": "nnvc6uam7fgq23yizc8k8dir",
"inchikey": "GQFJKPKWWMZECU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12"
},
"children": [
{
"id": "cmisc09y0009b7qdda0lfdcgx",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc09y0009a7qddpf6p8o53",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc09y1009c7qddidhnf763",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "sazh0bikcy5l33ujqqwe58l2",
"parentId": "cmisc09y0009a7qddpf6p8o53",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110206607A1;0394;1097501\",\"rsmi\":\"O=[CH:9][c:8]1[c:2]([F:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[C-:10]#[N+:11][c:12]1[cH:13][c:14]2[c:15]([cH:16][cH:17]1)[O:18][CH2:19][CH2:20][O:21]2.[n:22]1[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]1[NH2:29]>CCCCCCC.CCCC[n+]1ccn(C)c1.CCOC(C)=O.Br>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1-[c:9]1[c:10]([NH:11][c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][CH2:20][O:21]3)[n:22]2[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]2[n:29]1\"}",
"molecule": {
"id": "sazh0bikcy5l33ujqqwe58l2",
"inchikey": "ARGKERNQRKLDIH-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Cl)c1-c1nc2cccc(F)n2c1Nc1ccc2c(c1)OCCO2"
},
"children": [
{
"id": "cmisc09y1009d7qddfeszmdji",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "lvxoolfvh6wxedugpu3pfdwn",
"parentId": "cmisc09y1009c7qddidhnf763",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lvxoolfvh6wxedugpu3pfdwn",
"inchikey": "UZALKVXCOUSWSL-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)n1"
},
"children": []
},
{
"id": "cmisc09y1009e7qdda59qh51o",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "hi0285xvm5wsmjkzr6cvumb9",
"parentId": "cmisc09y1009c7qddidhnf763",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hi0285xvm5wsmjkzr6cvumb9",
"inchikey": "OACPOWYLLGHGCR-UHFFFAOYSA-N",
"smiles": "O=Cc1c(F)cccc1Cl"
},
"children": []
},
{
"id": "cmisc09y1009f7qddrtpb1lcw",
"routeId": "cmisc09y000997qddb692x88g",
"moleculeId": "uqrx4tq8om38wvo3590yhrrc",
"parentId": "cmisc09y1009c7qddidhnf763",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uqrx4tq8om38wvo3590yhrrc",
"inchikey": "AAUQOWLQNFIDQL-UHFFFAOYSA-N",
"smiles": "[C-]#[N+]c1ccc2c(c1)OCCO2"
},
"children": []
}
]
}
]
}
}