Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)Nc1cccc(CCCCOCCCCCCBr)c1
InChiKey
ZEIWOSINHMWGRS-UHFFFAOYSA-N
Route Content Hash
fcb72c7db3676559677a234bcd774d9a868a711300491ca01cde69a4ac9f596b
Route Signature
cb4e92dfb28e4469287cb2991541af799bc92b33396920e8899099beb02175fa
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwt300hizfddqtpiird3",
"signature": "cb4e92dfb28e4469287cb2991541af799bc92b33396920e8899099beb02175fa",
"contentHash": "fcb72c7db3676559677a234bcd774d9a868a711300491ca01cde69a4ac9f596b",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fro00ioboddynyusk2v",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02032",
"moleculeId": "aaot69jkfb08x0tm4wnt4j4q",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "aaot69jkfb08x0tm4wnt4j4q",
"inchikey": "ZEIWOSINHMWGRS-UHFFFAOYSA-N",
"smiles": "NC(=O)Nc1cccc(CCCCOCCCCCCBr)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwt400hjzfdd8ekg6qmf",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "aaot69jkfb08x0tm4wnt4j4q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050209338A1;0330;285015\",\"rsmi\":\"[NH2:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8]#[C:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1>CCOC(C)=O.O=[Pt]>[NH2:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([CH2:8][CH2:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "aaot69jkfb08x0tm4wnt4j4q",
"inchikey": "ZEIWOSINHMWGRS-UHFFFAOYSA-N",
"smiles": "NC(=O)Nc1cccc(CCCCOCCCCCCBr)c1"
},
"children": [
{
"id": "cmisbzwt400hkzfddrd3b6372",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "z760kxjrrowpsaat9y3pyc0t",
"parentId": "cmisbzwt400hjzfdd8ekg6qmf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050209338A1;0329;285014\",\"rsmi\":\"I[c:7]1[cH:6][c:5]([NH:4][C:2]([NH2:1])=[O:3])[cH:22][cH:21][cH:20]1.[CH:8]#[C:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cl[Pd]Cl.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8]#[C:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "z760kxjrrowpsaat9y3pyc0t",
"inchikey": "XYCLPZLZPWDCMI-UHFFFAOYSA-N",
"smiles": "NC(=O)Nc1cccc(C#CCCOCCCCCCBr)c1"
},
"children": [
{
"id": "cmisbzwt400hlzfddijt5w3dy",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "x8je5o422vr5e7cvmv6p3vss",
"parentId": "cmisbzwt400hkzfddrd3b6372",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050209338A1;0306;284992\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12].[CH:1]#[C:2][CH2:3][CH2:4][OH:5]>CCCC[N+](CCCC)(CCCC)CCCC.O.O=S(=O)(O)O.[Na+].O>[CH:1]#[C:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12]\"}",
"molecule": {
"id": "x8je5o422vr5e7cvmv6p3vss",
"inchikey": "KZIWFMXWSZGCQH-UHFFFAOYSA-N",
"smiles": "C#CCCOCCCCCCBr"
},
"children": [
{
"id": "cmisbzwt400hnzfddeq4vbqa9",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "kiftjwtc7r9kirt5czx2las5",
"parentId": "cmisbzwt400hlzfddijt5w3dy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kiftjwtc7r9kirt5czx2las5",
"inchikey": "SGRHVVLXEBNBDV-UHFFFAOYSA-N",
"smiles": "BrCCCCCCBr"
},
"children": []
},
{
"id": "cmisbzwt400hozfdd2b43xmu7",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "bjqhof0omu2x8soq5bg642m1",
"parentId": "cmisbzwt400hlzfddijt5w3dy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bjqhof0omu2x8soq5bg642m1",
"inchikey": "OTJZCIYGRUNXTP-UHFFFAOYSA-N",
"smiles": "C#CCCO"
},
"children": []
}
]
},
{
"id": "cmisbzwt400hmzfddm6oz9bf3",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "vwhpmy78dq8ycd44zss6ew6u",
"parentId": "cmisbzwt400hkzfddrd3b6372",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050209338A1;0328;285013\",\"rsmi\":\"[N:1]#[C:2][OH:3].[NH2:4][c:5]1[cH:6][c:7]([I:8])[cH:9][cH:10][cH:11]1>CC(=O)O.O.[Na+]>[NH2:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([I:8])[cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "vwhpmy78dq8ycd44zss6ew6u",
"inchikey": "OSCNSMUGOQHBLN-UHFFFAOYSA-N",
"smiles": "NC(=O)Nc1cccc(I)c1"
},
"children": [
{
"id": "cmisbzwt500hpzfddx0a4tkxe",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "by3jh2shuyqa80c2tvih5b9f",
"parentId": "cmisbzwt400hmzfddm6oz9bf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "by3jh2shuyqa80c2tvih5b9f",
"inchikey": "XLJMAIOERFSOGZ-UHFFFAOYSA-N",
"smiles": "N#CO"
},
"children": []
},
{
"id": "cmisbzwt500hqzfdd19qzx505",
"routeId": "cmisbzwt300hizfddqtpiird3",
"moleculeId": "jynqokj3v8ejiwr9ezz726r3",
"parentId": "cmisbzwt400hmzfddm6oz9bf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jynqokj3v8ejiwr9ezz726r3",
"inchikey": "FFCSRWGYGMRBGD-UHFFFAOYSA-N",
"smiles": "Nc1cccc(I)c1"
},
"children": []
}
]
}
]
}
]
}
}